8-chloro-8H-quinazolin-4-one

C8H5ClN2O — CID 85287723

IUPAC8-chloro-8H-quinazolin-4-one
SMILESO=C1N=CN=C2C1=CC=CC2Cl
InChIInChI=1S/C8H5ClN2O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h1-4,6H
InChIKeyDBCNNWLNKVTFRF-UHFFFAOYSA-N
MW180.59 g/mol
LogP1.10
Rot. Bonds

About 8-chloro-8H-quinazolin-4-one

8-chloro-8H-quinazolin-4-one (PubChem CID 85287723) has the molecular formula C8H5ClN2O and a molecular weight of 180.59 g/mol. Its IUPAC name is 8-chloro-8H-quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-8H-quinazolin-4-one
PubChem CID85287723
Molecular FormulaC8H5ClN2O
Molecular Weight180.59 g/mol
Exact Mass180.01
IUPAC Name8-chloro-8H-quinazolin-4-one
SMILESO=C1N=CN=C2C1=CC=CC2Cl
InChIInChI=1S/C8H5ClN2O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h1-4,6H
InChIKeyDBCNNWLNKVTFRF-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

6-fluoro-8H-quinazolin-4-one
CID 90734363
8-fluoro-8H-quinazolin-4-one
CID 76845720
6-chloro-8H-quinazolin-4-one
CID 91196558
7-chloro-6H-quinazolin-4-one
CID 91371041
5-chloro-5H-isoquinolin-1-one
CID 71303738
6-chloro-6H-quinazolin-4-one
CID 71303944
8-Methylidenequinazolin-4-one
CID 71304104
2,6-dichloro-6H-quinazolin-4-one
CID 72728722
7-Chloro-2-(chloromethyl)-6-methylidenequinazolin-4-one
CID 73102954
2-Chloro-6-methylidenequinazolin-4-one
CID 73185632
6-Methylidenequinazolin-4-one
CID 73795355
8-chloro-2-methyl-8H-quinazolin-4-one
CID 74502710

Frequently Asked Questions

What is the IUPAC name of 8-chloro-8H-quinazolin-4-one?
The IUPAC name of 8-chloro-8H-quinazolin-4-one (CID 85287723) is 8-chloro-8H-quinazolin-4-one.
What is the SMILES notation for 8-chloro-8H-quinazolin-4-one?
The canonical SMILES for 8-chloro-8H-quinazolin-4-one is O=C1N=CN=C2C1=CC=CC2Cl.
What is the InChIKey of 8-chloro-8H-quinazolin-4-one?
The InChIKey is DBCNNWLNKVTFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h1-4,6H.
What are the key properties of 8-chloro-8H-quinazolin-4-one?
8-chloro-8H-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 8-chloro-8H-quinazolin-4-one is sourced from PubChem (CID 85287723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).