4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile

C17H13N2+ — CID 8829190

IUPAC4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile
SMILESN#Cc1ccc(C[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C17H13N2/c18-11-14-5-7-15(8-6-14)12-19-10-9-16-3-1-2-4-17(16)13-19/h1-10,13H,12H2/q+1
InChIKeyMYNLKIKYRDRIRD-UHFFFAOYSA-N
MW245.31 g/mol
LogP3.05
Rot. Bonds2

About 4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile

4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile (PubChem CID 8829190) has the molecular formula C17H13N2+ and a molecular weight of 245.31 g/mol. Its IUPAC name is 4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile
PubChem CID8829190
Molecular FormulaC17H13N2+
Molecular Weight245.31 g/mol
Exact Mass245.11
IUPAC Name4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile
SMILESN#Cc1ccc(C[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C17H13N2/c18-11-14-5-7-15(8-6-14)12-19-10-9-16-3-1-2-4-17(16)13-19/h1-10,13H,12H2/q+1
InChIKeyMYNLKIKYRDRIRD-UHFFFAOYSA-N
XLogP3.05
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(isoquinolin-2-ium-2-ylmethyl)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-(isoquinolin-2-ium-2-ylmethyl)benzonitrile?
The IUPAC name of 4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile (CID 8829190) is 4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile?
The canonical SMILES for 4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile is N#Cc1ccc(C[n+]2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile?
The InChIKey is MYNLKIKYRDRIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2/c18-11-14-5-7-15(8-6-14)12-19-10-9-16-3-1-2-4-17(16)13-19/h1-10,13H,12H2/q+1.
What are the key properties of 4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile?
4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile has a molecular weight of 245.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile is sourced from PubChem (CID 8829190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).