4-(6-nitroquinolin-2-yl)benzonitrile

C16H9N3O2 — CID 164550216

IUPAC4-(6-nitroquinolin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc([N+](=O)[O-])ccc3n2)cc1
InChIInChI=1S/C16H9N3O2/c17-10-11-1-3-12(4-2-11)15-7-5-13-9-14(19(20)21)6-8-16(13)18-15/h1-9H
InChIKeyCCWQBCVKADOCIH-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.68
Rot. Bonds2

About 4-(6-nitroquinolin-2-yl)benzonitrile

4-(6-nitroquinolin-2-yl)benzonitrile (PubChem CID 164550216) has the molecular formula C16H9N3O2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-(6-nitroquinolin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-nitroquinolin-2-yl)benzonitrile
PubChem CID164550216
Molecular FormulaC16H9N3O2
Molecular Weight275.27 g/mol
Exact Mass275.07
IUPAC Name4-(6-nitroquinolin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc([N+](=O)[O-])ccc3n2)cc1
InChIInChI=1S/C16H9N3O2/c17-10-11-1-3-12(4-2-11)15-7-5-13-9-14(19(20)21)6-8-16(13)18-15/h1-9H
InChIKeyCCWQBCVKADOCIH-UHFFFAOYSA-N
XLogP3.68
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(6-nitroquinolin-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-(6-nitroquinolin-2-yl)benzonitrile?
The IUPAC name of 4-(6-nitroquinolin-2-yl)benzonitrile (CID 164550216) is 4-(6-nitroquinolin-2-yl)benzonitrile.
What is the SMILES notation for 4-(6-nitroquinolin-2-yl)benzonitrile?
The canonical SMILES for 4-(6-nitroquinolin-2-yl)benzonitrile is N#Cc1ccc(-c2ccc3cc([N+](=O)[O-])ccc3n2)cc1.
What is the InChIKey of 4-(6-nitroquinolin-2-yl)benzonitrile?
The InChIKey is CCWQBCVKADOCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O2/c17-10-11-1-3-12(4-2-11)15-7-5-13-9-14(19(20)21)6-8-16(13)18-15/h1-9H.
What are the key properties of 4-(6-nitroquinolin-2-yl)benzonitrile?
4-(6-nitroquinolin-2-yl)benzonitrile has a molecular weight of 275.27 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitroquinolin-2-yl)benzonitrile is sourced from PubChem (CID 164550216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).