4-oxo-6H-quinazoline-6-carbonitrile

C9H5N3O — CID 72737857

IUPAC4-oxo-6H-quinazoline-6-carbonitrile
SMILESN#CC1C=CC2=NC=NC(=O)C2=C1
InChIInChI=1S/C9H5N3O/c10-4-6-1-2-8-7(3-6)9(13)12-5-11-8/h1-3,5-6H
InChIKeyYZEMYWWFMGPGAB-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.63
Rot. Bonds

About 4-oxo-6H-quinazoline-6-carbonitrile

4-oxo-6H-quinazoline-6-carbonitrile (PubChem CID 72737857) has the molecular formula C9H5N3O and a molecular weight of 171.16 g/mol. Its IUPAC name is 4-oxo-6H-quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-oxo-6H-quinazoline-6-carbonitrile
PubChem CID72737857
Molecular FormulaC9H5N3O
Molecular Weight171.16 g/mol
Exact Mass171.04
IUPAC Name4-oxo-6H-quinazoline-6-carbonitrile
SMILESN#CC1C=CC2=NC=NC(=O)C2=C1
InChIInChI=1S/C9H5N3O/c10-4-6-1-2-8-7(3-6)9(13)12-5-11-8/h1-3,5-6H
InChIKeyYZEMYWWFMGPGAB-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

Analyze 4-oxo-6H-quinazoline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-6H-quinazolin-4-one
CID 90958016
6-fluoro-6H-quinazolin-4-one
CID 71303964
5,6-difluoro-6H-quinazolin-4-one
CID 78166508
Pyrimido[4,5-g]quinazoline-4,9-dione
CID 20244493
Quinazoline-4,6-dione
CID 54272177
Cyclohepta[d]pyrimidin-4-one
CID 91235065
7-chloro-6H-quinazolin-4-one
CID 91371041
Cyclopenta[g]quinazolin-4-one
CID 160715150
6H-quinazolin-4-one
CID 165178648
6,6-Dimethylquinazolin-4-one
CID 174482087
3-oxido-6H-quinazolin-3-ium-4-one
CID 21530174
6-amino-6H-quinazolin-4-one
CID 71303901

Frequently Asked Questions

What is the IUPAC name of 4-oxo-6H-quinazoline-6-carbonitrile?
The IUPAC name of 4-oxo-6H-quinazoline-6-carbonitrile (CID 72737857) is 4-oxo-6H-quinazoline-6-carbonitrile.
What is the SMILES notation for 4-oxo-6H-quinazoline-6-carbonitrile?
The canonical SMILES for 4-oxo-6H-quinazoline-6-carbonitrile is N#CC1C=CC2=NC=NC(=O)C2=C1.
What is the InChIKey of 4-oxo-6H-quinazoline-6-carbonitrile?
The InChIKey is YZEMYWWFMGPGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O/c10-4-6-1-2-8-7(3-6)9(13)12-5-11-8/h1-3,5-6H.
What are the key properties of 4-oxo-6H-quinazoline-6-carbonitrile?
4-oxo-6H-quinazoline-6-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-6H-quinazoline-6-carbonitrile is sourced from PubChem (CID 72737857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).