6-bromo-6H-quinazolin-4-one

C8H5BrN2O — CID 71303925

IUPAC6-bromo-6H-quinazolin-4-one
SMILESO=C1N=CN=C2C=CC(Br)C=C12
InChIInChI=1S/C8H5BrN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-5H
InChIKeyIBSXWJOAGUQNQQ-UHFFFAOYSA-N
MW225.05 g/mol
LogP1.26
Rot. Bonds

About 6-bromo-6H-quinazolin-4-one

6-bromo-6H-quinazolin-4-one (PubChem CID 71303925) has the molecular formula C8H5BrN2O and a molecular weight of 225.05 g/mol. Its IUPAC name is 6-bromo-6H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-6H-quinazolin-4-one
PubChem CID71303925
Molecular FormulaC8H5BrN2O
Molecular Weight225.05 g/mol
Exact Mass223.96
IUPAC Name6-bromo-6H-quinazolin-4-one
SMILESO=C1N=CN=C2C=CC(Br)C=C12
InChIInChI=1S/C8H5BrN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-5H
InChIKeyIBSXWJOAGUQNQQ-UHFFFAOYSA-N
XLogP1.26
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.05
LogP ≤ 51.26
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
6-fluoro-6H-quinazolin-4-one
CID 71303964
8-bromo-6-fluoro-8H-quinazolin-4-one
CID 77250427
5,6-difluoro-6H-quinazolin-4-one
CID 78166508
5-bromo-8-fluoro-8H-quinazolin-4-one
CID 138059215
6-bromo-5-fluoro-6H-quinazolin-4-one
CID 178189768
Quinazoline-4,6-dione
CID 54272177
7-bromo-6H-quinazolin-4-one
CID 91025472
6-bromo-8H-quinazolin-4-one
CID 91607100
Cyclopenta[g]quinazolin-4-one
CID 160715150
6H-quinazolin-4-one
CID 165178648
6,6-Dimethylquinazolin-4-one
CID 174482087

Frequently Asked Questions

What is the IUPAC name of 6-bromo-6H-quinazolin-4-one?
The IUPAC name of 6-bromo-6H-quinazolin-4-one (CID 71303925) is 6-bromo-6H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-6H-quinazolin-4-one?
The canonical SMILES for 6-bromo-6H-quinazolin-4-one is O=C1N=CN=C2C=CC(Br)C=C12.
What is the InChIKey of 6-bromo-6H-quinazolin-4-one?
The InChIKey is IBSXWJOAGUQNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-5H.
What are the key properties of 6-bromo-6H-quinazolin-4-one?
6-bromo-6H-quinazolin-4-one has a molecular weight of 225.05 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6H-quinazolin-4-one is sourced from PubChem (CID 71303925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).