6-chloro-6H-quinazolin-4-one

C8H5ClN2O — CID 71303944

IUPAC6-chloro-6H-quinazolin-4-one
SMILESO=C1N=CN=C2C=CC(Cl)C=C12
InChIInChI=1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-5H
InChIKeyOKBZSNYGKJORSZ-UHFFFAOYSA-N
MW180.59 g/mol
LogP1.10
Rot. Bonds

About 6-chloro-6H-quinazolin-4-one

6-chloro-6H-quinazolin-4-one (PubChem CID 71303944) has the molecular formula C8H5ClN2O and a molecular weight of 180.59 g/mol. Its IUPAC name is 6-chloro-6H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-6H-quinazolin-4-one
PubChem CID71303944
Molecular FormulaC8H5ClN2O
Molecular Weight180.59 g/mol
Exact Mass180.01
IUPAC Name6-chloro-6H-quinazolin-4-one
SMILESO=C1N=CN=C2C=CC(Cl)C=C12
InChIInChI=1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-5H
InChIKeyOKBZSNYGKJORSZ-UHFFFAOYSA-N
XLogP1.10
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-6H-quinazolin-4-one
CID 90958016
2-chloro-6-fluoro-6H-quinazolin-4-one
CID 71302510
6-fluoro-6H-quinazolin-4-one
CID 71303964
6-chloro-2-(trifluoromethyl)-6H-quinazolin-4-one
CID 73741546
5,6-difluoro-6H-quinazolin-4-one
CID 78166508
Quinazoline-4,6-dione
CID 54272177
6-chloro-8H-quinazolin-4-one
CID 91196558
7-chloro-6H-quinazolin-4-one
CID 91371041
Cyclopenta[g]quinazolin-4-one
CID 160715150
6H-quinazolin-4-one
CID 165178648
6,6-Dimethylquinazolin-4-one
CID 174482087
3-oxido-6H-quinazolin-3-ium-4-one
CID 21530174

Frequently Asked Questions

What is the IUPAC name of 6-chloro-6H-quinazolin-4-one?
The IUPAC name of 6-chloro-6H-quinazolin-4-one (CID 71303944) is 6-chloro-6H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-6H-quinazolin-4-one?
The canonical SMILES for 6-chloro-6H-quinazolin-4-one is O=C1N=CN=C2C=CC(Cl)C=C12.
What is the InChIKey of 6-chloro-6H-quinazolin-4-one?
The InChIKey is OKBZSNYGKJORSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-5H.
What are the key properties of 6-chloro-6H-quinazolin-4-one?
6-chloro-6H-quinazolin-4-one has a molecular weight of 180.59 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6H-quinazolin-4-one is sourced from PubChem (CID 71303944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).