6-bromo-2-chloro-4aH-quinazolin-4-one

C8H4BrClN2O — CID 71651008

IUPAC6-bromo-2-chloro-4aH-quinazolin-4-one
SMILESO=C1N=C(Cl)N=C2C=CC(Br)=CC12
InChIInChI=1S/C8H4BrClN2O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3,5H
InChIKeyFSSHEJDTDFPABR-UHFFFAOYSA-N
MW259.49 g/mol
LogP2.03
Rot. Bonds

About 6-bromo-2-chloro-4aH-quinazolin-4-one

6-bromo-2-chloro-4aH-quinazolin-4-one (PubChem CID 71651008) has the molecular formula C8H4BrClN2O and a molecular weight of 259.49 g/mol. Its IUPAC name is 6-bromo-2-chloro-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-chloro-4aH-quinazolin-4-one
PubChem CID71651008
Molecular FormulaC8H4BrClN2O
Molecular Weight259.49 g/mol
Exact Mass257.92
IUPAC Name6-bromo-2-chloro-4aH-quinazolin-4-one
SMILESO=C1N=C(Cl)N=C2C=CC(Br)=CC12
InChIInChI=1S/C8H4BrClN2O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3,5H
InChIKeyFSSHEJDTDFPABR-UHFFFAOYSA-N
XLogP2.03
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.49
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-chloro-7-fluoro-4aH-quinazolin-4-one
CID 71302517
2-chloro-6-fluoro-4aH-quinazolin-4-one
CID 71650346
6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one
CID 130166830
6-bromo-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 138059135
7-bromo-6-chloro-8-fluoro-4aH-quinazolin-4-one
CID 156592401
4aH-quinazolin-4-one
CID 57015225
2-methyl-4aH-quinazolin-4-one
CID 57310190
Raltitrexed Impurity N1
CID 72208418
2-ethyl-4aH-quinazolin-4-one
CID 77520332
2-chloro-4aH-quinazolin-4-one
CID 77520340
4-oxo-4aH-quinazoline-2-carbonitrile
CID 86052507
2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile
CID 45026411

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-4aH-quinazolin-4-one?
The IUPAC name of 6-bromo-2-chloro-4aH-quinazolin-4-one (CID 71651008) is 6-bromo-2-chloro-4aH-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-chloro-4aH-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-chloro-4aH-quinazolin-4-one is O=C1N=C(Cl)N=C2C=CC(Br)=CC12.
What is the InChIKey of 6-bromo-2-chloro-4aH-quinazolin-4-one?
The InChIKey is FSSHEJDTDFPABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClN2O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3,5H.
What are the key properties of 6-bromo-2-chloro-4aH-quinazolin-4-one?
6-bromo-2-chloro-4aH-quinazolin-4-one has a molecular weight of 259.49 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-4aH-quinazolin-4-one is sourced from PubChem (CID 71651008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).