4-(4-oxo-3H-quinazolin-2-yl)benzonitrile

C15H9N3O — CID 135408306

IUPAC4-(4-oxo-3H-quinazolin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C15H9N3O/c16-9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,(H,17,18,19)
InChIKeyKINPFEIFSJMYNL-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.46
Rot. Bonds1

About 4-(4-oxo-3H-quinazolin-2-yl)benzonitrile

4-(4-oxo-3H-quinazolin-2-yl)benzonitrile (PubChem CID 135408306) has the molecular formula C15H9N3O and a molecular weight of 247.26 g/mol. Its IUPAC name is 4-(4-oxo-3H-quinazolin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-oxo-3H-quinazolin-2-yl)benzonitrile
PubChem CID135408306
Molecular FormulaC15H9N3O
Molecular Weight247.26 g/mol
Exact Mass247.07
IUPAC Name4-(4-oxo-3H-quinazolin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C15H9N3O/c16-9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,(H,17,18,19)
InChIKeyKINPFEIFSJMYNL-UHFFFAOYSA-N
XLogP2.46
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-3H-quinazolin-2-yl)benzonitrile?
The IUPAC name of 4-(4-oxo-3H-quinazolin-2-yl)benzonitrile (CID 135408306) is 4-(4-oxo-3H-quinazolin-2-yl)benzonitrile.
What is the SMILES notation for 4-(4-oxo-3H-quinazolin-2-yl)benzonitrile?
The canonical SMILES for 4-(4-oxo-3H-quinazolin-2-yl)benzonitrile is N#Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 4-(4-oxo-3H-quinazolin-2-yl)benzonitrile?
The InChIKey is KINPFEIFSJMYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O/c16-9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,(H,17,18,19).
What are the key properties of 4-(4-oxo-3H-quinazolin-2-yl)benzonitrile?
4-(4-oxo-3H-quinazolin-2-yl)benzonitrile has a molecular weight of 247.26 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-3H-quinazolin-2-yl)benzonitrile is sourced from PubChem (CID 135408306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).