6-bromo-7-methyl-4aH-quinazolin-4-one

C9H7BrN2O — CID 71303931

IUPAC6-bromo-7-methyl-4aH-quinazolin-4-one
SMILESCC1=CC2=NC=NC(=O)C2C=C1Br
InChIInChI=1S/C9H7BrN2O/c1-5-2-8-6(3-7(5)10)9(13)12-4-11-8/h2-4,6H,1H3
InChIKeyPHJQJRQXZJBSRK-UHFFFAOYSA-N
MW239.07 g/mol
LogP1.85
Rot. Bonds

About 6-bromo-7-methyl-4aH-quinazolin-4-one

6-bromo-7-methyl-4aH-quinazolin-4-one (PubChem CID 71303931) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is 6-bromo-7-methyl-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-7-methyl-4aH-quinazolin-4-one
PubChem CID71303931
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC Name6-bromo-7-methyl-4aH-quinazolin-4-one
SMILESCC1=CC2=NC=NC(=O)C2C=C1Br
InChIInChI=1S/C9H7BrN2O/c1-5-2-8-6(3-7(5)10)9(13)12-4-11-8/h2-4,6H,1H3
InChIKeyPHJQJRQXZJBSRK-UHFFFAOYSA-N
XLogP1.85
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-fluoro-6-methyl-4aH-quinazolin-4-one
CID 72245701
6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one
CID 130166830
7-bromo-6-chloro-8-fluoro-4aH-quinazolin-4-one
CID 156592401
4aH-quinazolin-4-one
CID 57015225
6-bromo-2-chloro-4aH-quinazolin-4-one
CID 71651008
Raltitrexed Impurity N1
CID 72208418
7-bromo-6H-quinazolin-4-one
CID 91025472
4aH-quinazolin-4-one;ethane
CID 91370699
6-[(Z)-(6-methylidene-4-propan-2-ylcyclohexa-2,4-dien-1-ylidene)methyl]-5H-pyrimidin-4-one
CID 117638783
7-propan-2-yl-4aH-benzo[g]quinazolin-4-one
CID 138742005
2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile
CID 45026411
7-bromo-6-chloro-4aH-quinazolin-4-one
CID 71304021

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-methyl-4aH-quinazolin-4-one?
The IUPAC name of 6-bromo-7-methyl-4aH-quinazolin-4-one (CID 71303931) is 6-bromo-7-methyl-4aH-quinazolin-4-one.
What is the SMILES notation for 6-bromo-7-methyl-4aH-quinazolin-4-one?
The canonical SMILES for 6-bromo-7-methyl-4aH-quinazolin-4-one is CC1=CC2=NC=NC(=O)C2C=C1Br.
What is the InChIKey of 6-bromo-7-methyl-4aH-quinazolin-4-one?
The InChIKey is PHJQJRQXZJBSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c1-5-2-8-6(3-7(5)10)9(13)12-4-11-8/h2-4,6H,1H3.
What are the key properties of 6-bromo-7-methyl-4aH-quinazolin-4-one?
6-bromo-7-methyl-4aH-quinazolin-4-one has a molecular weight of 239.07 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-methyl-4aH-quinazolin-4-one is sourced from PubChem (CID 71303931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).