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6-Iodo-4(3H)-Quinazolinone
CAS: 16064-08-7 | C8H5IN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16064-08-7
Molecular Formula:
C8H5IN2O
Molecular Mass:
272.05 g/mol
Names and Synonyms:
6-Iodo-4(3H)-Quinazolinone
4(3H)-Quinazolinone, 6-iodo-
4(1H)-Quinazolinone, 6-iodo-
4-Quinazolinol, 6-iodo-
6-Iodo-4(3H)-quinazolinone
6-Iodo-4-quinazolone
6-Iodo-3,4-dihydroquinazolin-4-one
6-Iodo-3H-quinazolin-4-one
6-Iodoquinazolin-4-ol
6-Iodoquinazolin-4-one
6-Iodo-1H-quinazolin-4-one
Identifiers:
SMILES:
Oc1ncnc2ccc(I)cc12
InChI:
InChI=1S/C8H5IN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
Key Properties
Melting Point
270-272 °C @ Solvent: Acetone
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.05 g/mol | CAS Common Chemistry |
| 272.045 g/mol | RDKit | |
| 271.94466078000005 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CNC2=CC=C(I)C=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5IN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PUGXMZKDRVGIHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270-272 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 6-Iodo-4(3H)-quinazolinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| LogP | 1.9399999999999995 | RDKit |
| Molar Refractivity | 53.919800000000016 | RDKit |
