6,7-difluoro-2-methyl-4aH-quinazolin-4-one

C9H6F2N2O — CID 72556741

IUPAC6,7-difluoro-2-methyl-4aH-quinazolin-4-one
SMILESCC1=NC(=O)C2C=C(F)C(F)=CC2=N1
InChIInChI=1S/C9H6F2N2O/c1-4-12-8-3-7(11)6(10)2-5(8)9(14)13-4/h2-3,5H,1H3
InChIKeyGFPKQVGCFXVCSM-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.72
Rot. Bonds

About 6,7-difluoro-2-methyl-4aH-quinazolin-4-one

6,7-difluoro-2-methyl-4aH-quinazolin-4-one (PubChem CID 72556741) has the molecular formula C9H6F2N2O and a molecular weight of 196.16 g/mol. Its IUPAC name is 6,7-difluoro-2-methyl-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6,7-difluoro-2-methyl-4aH-quinazolin-4-one
PubChem CID72556741
Molecular FormulaC9H6F2N2O
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name6,7-difluoro-2-methyl-4aH-quinazolin-4-one
SMILESCC1=NC(=O)C2C=C(F)C(F)=CC2=N1
InChIInChI=1S/C9H6F2N2O/c1-4-12-8-3-7(11)6(10)2-5(8)9(14)13-4/h2-3,5H,1H3
InChIKeyGFPKQVGCFXVCSM-UHFFFAOYSA-N
XLogP1.72
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-Fluoroquinazolin-4(4aH)-one
CID 71304042
2-chloro-7-fluoro-4aH-quinazolin-4-one
CID 71302517
2-chloro-6-fluoro-4aH-quinazolin-4-one
CID 71650346
6-Fluoro-4(4aH)-quinazolinone
CID 71650446
7-fluoro-6-methyl-4aH-quinazolin-4-one
CID 72245701
2,7-dichloro-6-fluoro-4aH-quinazolin-4-one
CID 72256640
5,8-difluoro-4aH-quinazolin-4-one
CID 72534678
7-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72733956
6-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72737856
5,7-difluoro-4aH-quinazolin-4-one
CID 73158524
5-methyl-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73866466
2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73882502

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-methyl-4aH-quinazolin-4-one?
The IUPAC name of 6,7-difluoro-2-methyl-4aH-quinazolin-4-one (CID 72556741) is 6,7-difluoro-2-methyl-4aH-quinazolin-4-one.
What is the SMILES notation for 6,7-difluoro-2-methyl-4aH-quinazolin-4-one?
The canonical SMILES for 6,7-difluoro-2-methyl-4aH-quinazolin-4-one is CC1=NC(=O)C2C=C(F)C(F)=CC2=N1.
What is the InChIKey of 6,7-difluoro-2-methyl-4aH-quinazolin-4-one?
The InChIKey is GFPKQVGCFXVCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O/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 6,7-difluoro-2-methyl-4aH-quinazolin-4-one?
6,7-difluoro-2-methyl-4aH-quinazolin-4-one has a molecular weight of 196.16 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-2-methyl-4aH-quinazolin-4-one is sourced from PubChem (CID 72556741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).