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

C9H7FN2O — CID 91668361

IUPAC6-fluoro-2-methyl-4aH-quinazolin-4-one
SMILESCC1=NC(=O)C2C=C(F)C=CC2=N1
InChIInChI=1S/C9H7FN2O/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4,7H,1H3
InChIKeyJXHXLTDHFLBXMT-UHFFFAOYSA-N
MW178.17 g/mol
LogP1.43
Rot. Bonds

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

6-fluoro-2-methyl-4aH-quinazolin-4-one (PubChem CID 91668361) has the molecular formula C9H7FN2O and a molecular weight of 178.17 g/mol. Its IUPAC name is 6-fluoro-2-methyl-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-4aH-quinazolin-4-one
PubChem CID91668361
Molecular FormulaC9H7FN2O
Molecular Weight178.17 g/mol
Exact Mass178.05
IUPAC Name6-fluoro-2-methyl-4aH-quinazolin-4-one
SMILESCC1=NC(=O)C2C=C(F)C=CC2=N1
InChIInChI=1S/C9H7FN2O/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4,7H,1H3
InChIKeyJXHXLTDHFLBXMT-UHFFFAOYSA-N
XLogP1.43
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 51.43
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
3-fluoro-4-methylquinolin-2(3H)-one
CID 71650944
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
6,7-difluoro-2-methyl-4aH-quinazolin-4-one
CID 72556741
7-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72733956
6-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72737856
2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72739866

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-4aH-quinazolin-4-one?
The IUPAC name of 6-fluoro-2-methyl-4aH-quinazolin-4-one (CID 91668361) is 6-fluoro-2-methyl-4aH-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-2-methyl-4aH-quinazolin-4-one?
The canonical SMILES for 6-fluoro-2-methyl-4aH-quinazolin-4-one is CC1=NC(=O)C2C=C(F)C=CC2=N1.
What is the InChIKey of 6-fluoro-2-methyl-4aH-quinazolin-4-one?
The InChIKey is JXHXLTDHFLBXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4,7H,1H3.
What are the key properties of 6-fluoro-2-methyl-4aH-quinazolin-4-one?
6-fluoro-2-methyl-4aH-quinazolin-4-one has a molecular weight of 178.17 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-4aH-quinazolin-4-one is sourced from PubChem (CID 91668361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).