6-bromo-2-(chloromethyl)-6H-quinazolin-4-one

C9H6BrClN2O — CID 78258819

IUPAC6-bromo-2-(chloromethyl)-6H-quinazolin-4-one
SMILESO=C1N=C(CCl)N=C2C=CC(Br)C=C12
InChIInChI=1S/C9H6BrClN2O/c10-5-1-2-7-6(3-5)9(14)13-8(4-11)12-7/h1-3,5H,4H2
InChIKeyKUHAAJUZZQTVRN-UHFFFAOYSA-N
MW273.52 g/mol
LogP1.86
Rot. Bonds1

About 6-bromo-2-(chloromethyl)-6H-quinazolin-4-one

6-bromo-2-(chloromethyl)-6H-quinazolin-4-one (PubChem CID 78258819) has the molecular formula C9H6BrClN2O and a molecular weight of 273.52 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-6H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-6H-quinazolin-4-one
PubChem CID78258819
Molecular FormulaC9H6BrClN2O
Molecular Weight273.52 g/mol
Exact Mass271.94
IUPAC Name6-bromo-2-(chloromethyl)-6H-quinazolin-4-one
SMILESO=C1N=C(CCl)N=C2C=CC(Br)C=C12
InChIInChI=1S/C9H6BrClN2O/c10-5-1-2-7-6(3-5)9(14)13-8(4-11)12-7/h1-3,5H,4H2
InChIKeyKUHAAJUZZQTVRN-UHFFFAOYSA-N
XLogP1.86
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.52
LogP ≤ 51.86
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-chloro-2-(trifluoromethyl)-6H-quinazolin-4-one
CID 73741546
6-bromo-6H-quinazolin-4-one
CID 71303925
6-chloro-6H-quinazolin-4-one
CID 71303944
2,6-dichloro-6H-quinazolin-4-one
CID 72728722
2-amino-6-bromo-6H-quinazolin-4-one
CID 72739156
7-Chloro-2-(chloromethyl)-6-methylidenequinazolin-4-one
CID 73102954
6-bromo-2-chloro-6H-quinazolin-4-one
CID 73300429
8-bromo-2-chloro-8H-quinazolin-4-one
CID 73886761
6-bromo-2-methyl-6H-quinazolin-4-one
CID 76844829
6-(bromomethyl)-2-methyl-6H-quinazolin-4-one
CID 76844834
6-chloro-2-methyl-6H-quinazolin-4-one
CID 76844836
6-bromo-5-chloro-6H-quinazolin-4-one
CID 76845580

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-6H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-(chloromethyl)-6H-quinazolin-4-one (CID 78258819) is 6-bromo-2-(chloromethyl)-6H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-6H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-(chloromethyl)-6H-quinazolin-4-one is O=C1N=C(CCl)N=C2C=CC(Br)C=C12.
What is the InChIKey of 6-bromo-2-(chloromethyl)-6H-quinazolin-4-one?
The InChIKey is KUHAAJUZZQTVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2O/c10-5-1-2-7-6(3-5)9(14)13-8(4-11)12-7/h1-3,5H,4H2.
What are the key properties of 6-bromo-2-(chloromethyl)-6H-quinazolin-4-one?
6-bromo-2-(chloromethyl)-6H-quinazolin-4-one has a molecular weight of 273.52 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-6H-quinazolin-4-one is sourced from PubChem (CID 78258819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).