4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile

C11H7N3O2 — CID 67281561

IUPAC4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(O)cc(=O)[nH]2)cc1
InChIInChI=1S/C11H7N3O2/c12-6-7-1-3-8(4-2-7)11-13-9(15)5-10(16)14-11/h1-5H,(H2,13,14,15,16)
InChIKeyJABSZRUQEJGVSH-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.01
Rot. Bonds1

About 4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile

4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile (PubChem CID 67281561) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile
PubChem CID67281561
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(O)cc(=O)[nH]2)cc1
InChIInChI=1S/C11H7N3O2/c12-6-7-1-3-8(4-2-7)11-13-9(15)5-10(16)14-11/h1-5H,(H2,13,14,15,16)
InChIKeyJABSZRUQEJGVSH-UHFFFAOYSA-N
XLogP1.01
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile?
The IUPAC name of 4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile (CID 67281561) is 4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile?
The canonical SMILES for 4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile is N#Cc1ccc(-c2nc(O)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile?
The InChIKey is JABSZRUQEJGVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c12-6-7-1-3-8(4-2-7)11-13-9(15)5-10(16)14-11/h1-5H,(H2,13,14,15,16).
What are the key properties of 4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile?
4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile has a molecular weight of 213.20 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 67281561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).