3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-5.9307 0.2451 -0.1845 I 0 0 0 0 0 0 0 0 0 0 0 0
2.4060 0.4516 0.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1659 -2.5881 0.4506 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6548 -1.1216 0.3405 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2765 1.2093 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6528 -2.1716 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1208 -2.7815 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 0.2032 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7074 -1.4569 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6339 -0.3215 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 0.9628 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6850 1.8343 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1442 -3.8908 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0167 -0.5328 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1919 2.0393 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 2.0380 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8760 0.5481 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3575 1.8323 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5661 3.5008 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2123 -2.9566 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5090 -1.7677 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2603 -3.1833 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5569 -2.0016 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 2.4214 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3065 2.1824 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 -4.7069 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4521 -4.2994 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0359 -3.5131 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4210 -1.5354 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5987 1.6584 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 1.4407 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5874 3.0460 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0094 2.6890 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1422 4.1106 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 3.6186 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2023 3.8910 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 9 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 17 2 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-iodo-2-propoxy-3-propylquinazolin-4-one
4.2 InChI
InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3
4.3 InChIKey
FLVBXVXXXMLMOX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
