6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one

C9H6BrFN2O — CID 130166830

IUPAC6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one
SMILESCC1=NC(=O)C2C=C(Br)C(F)=CC2=N1
InChIInChI=1S/C9H6BrFN2O/c1-4-12-8-3-7(11)6(10)2-5(8)9(14)13-4/h2-3,5H,1H3
InChIKeyHTZLMIIUOMJXOH-UHFFFAOYSA-N
MW257.06 g/mol
LogP2.15
Rot. Bonds

About 6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one

6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one (PubChem CID 130166830) has the molecular formula C9H6BrFN2O and a molecular weight of 257.06 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one
PubChem CID130166830
Molecular FormulaC9H6BrFN2O
Molecular Weight257.06 g/mol
Exact Mass255.96
IUPAC Name6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one
SMILESCC1=NC(=O)C2C=C(Br)C(F)=CC2=N1
InChIInChI=1S/C9H6BrFN2O/c1-4-12-8-3-7(11)6(10)2-5(8)9(14)13-4/h2-3,5H,1H3
InChIKeyHTZLMIIUOMJXOH-UHFFFAOYSA-N
XLogP2.15
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.06
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-fluoro-6-methyl-4aH-quinazolin-4-one
CID 72245701
6,7-difluoro-2-methyl-4aH-quinazolin-4-one
CID 72556741
2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73882502
7-fluoro-2-methyl-4aH-quinazolin-4-one
CID 75216199
6-fluoro-2-methyl-4aH-quinazolin-4-one
CID 91668361
6-bromo-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 138059135
7-bromo-6-chloro-8-fluoro-4aH-quinazolin-4-one
CID 156592401
2-methyl-4aH-quinazolin-4-one
CID 57310190
6-bromo-2-chloro-4aH-quinazolin-4-one
CID 71651008
Raltitrexed Impurity N1
CID 72208418
2-ethyl-4aH-quinazolin-4-one
CID 77520332
2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile
CID 45026411

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one?
The IUPAC name of 6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one (CID 130166830) is 6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one.
What is the SMILES notation for 6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one?
The canonical SMILES for 6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one is CC1=NC(=O)C2C=C(Br)C(F)=CC2=N1.
What is the InChIKey of 6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one?
The InChIKey is HTZLMIIUOMJXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN2O/c1-4-12-8-3-7(11)6(10)2-5(8)9(14)13-4/h2-3,5H,1H3.
What are the key properties of 6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one?
6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one has a molecular weight of 257.06 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one is sourced from PubChem (CID 130166830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).