1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine

C17H16ClN3 — CID 79273532

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine
SMILESClCCc1nc2cnccc2n1CC1Cc2ccccc21
InChIInChI=1S/C17H16ClN3/c18-7-5-17-20-15-10-19-8-6-16(15)21(17)11-13-9-12-3-1-2-4-14(12)13/h1-4,6,8,10,13H,5,7,9,11H2
InChIKeyACXIFGLANAAVEA-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.55
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine (PubChem CID 79273532) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine
PubChem CID79273532
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine
SMILESClCCc1nc2cnccc2n1CC1Cc2ccccc21
InChIInChI=1S/C17H16ClN3/c18-7-5-17-20-15-10-19-8-6-16(15)21(17)11-13-9-12-3-1-2-4-14(12)13/h1-4,6,8,10,13H,5,7,9,11H2
InChIKeyACXIFGLANAAVEA-UHFFFAOYSA-N
XLogP3.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine 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 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine (CID 79273532) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine is ClCCc1nc2cnccc2n1CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine?
The InChIKey is ACXIFGLANAAVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c18-7-5-17-20-15-10-19-8-6-16(15)21(17)11-13-9-12-3-1-2-4-14(12)13/h1-4,6,8,10,13H,5,7,9,11H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine has a molecular weight of 297.79 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 79273532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).