4-oxo-4aH-quinazoline-2-carbonitrile

C9H5N3O — CID 86052507

IUPAC4-oxo-4aH-quinazoline-2-carbonitrile
SMILESN#CC1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C9H5N3O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4,6H
InChIKeyUSRRTICAKXLBCC-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.63
Rot. Bonds

About 4-oxo-4aH-quinazoline-2-carbonitrile

4-oxo-4aH-quinazoline-2-carbonitrile (PubChem CID 86052507) has the molecular formula C9H5N3O and a molecular weight of 171.16 g/mol. Its IUPAC name is 4-oxo-4aH-quinazoline-2-carbonitrile.

Molecular Properties

Compound Name4-oxo-4aH-quinazoline-2-carbonitrile
PubChem CID86052507
Molecular FormulaC9H5N3O
Molecular Weight171.16 g/mol
Exact Mass171.04
IUPAC Name4-oxo-4aH-quinazoline-2-carbonitrile
SMILESN#CC1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C9H5N3O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4,6H
InChIKeyUSRRTICAKXLBCC-UHFFFAOYSA-N
XLogP0.63
TPSA65.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
5,8-difluoro-4aH-quinazolin-4-one
CID 72534678
6,7-difluoro-2-methyl-4aH-quinazolin-4-one
CID 72556741
5,7-difluoro-4aH-quinazolin-4-one
CID 73158524
2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73882502
7-fluoro-2-methyl-4aH-quinazolin-4-one
CID 75216199
5-fluoro-4aH-quinazolin-4-one
CID 77520033
6-fluoro-2-methyl-4aH-quinazolin-4-one
CID 91668361
6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 138059330

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4aH-quinazoline-2-carbonitrile?
The IUPAC name of 4-oxo-4aH-quinazoline-2-carbonitrile (CID 86052507) is 4-oxo-4aH-quinazoline-2-carbonitrile.
What is the SMILES notation for 4-oxo-4aH-quinazoline-2-carbonitrile?
The canonical SMILES for 4-oxo-4aH-quinazoline-2-carbonitrile is N#CC1=NC(=O)C2C=CC=CC2=N1.
What is the InChIKey of 4-oxo-4aH-quinazoline-2-carbonitrile?
The InChIKey is USRRTICAKXLBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4,6H.
What are the key properties of 4-oxo-4aH-quinazoline-2-carbonitrile?
4-oxo-4aH-quinazoline-2-carbonitrile has a molecular weight of 171.16 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4aH-quinazoline-2-carbonitrile is sourced from PubChem (CID 86052507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).