3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile

C16H13ClN4 — CID 79273521

IUPAC3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c(CCCl)nc3cnccc32)c1
InChIInChI=1S/C16H13ClN4/c17-6-4-16-20-14-10-19-7-5-15(14)21(16)11-13-3-1-2-12(8-13)9-18/h1-3,5,7-8,10H,4,6,11H2
InChIKeyBLGSSKHBWDKOPL-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.13
Rot. Bonds4

About 3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile

3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile (PubChem CID 79273521) has the molecular formula C16H13ClN4 and a molecular weight of 296.76 g/mol. Its IUPAC name is 3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile
PubChem CID79273521
Molecular FormulaC16H13ClN4
Molecular Weight296.76 g/mol
Exact Mass296.08
IUPAC Name3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c(CCCl)nc3cnccc32)c1
InChIInChI=1S/C16H13ClN4/c17-6-4-16-20-14-10-19-7-5-15(14)21(16)11-13-3-1-2-12(8-13)9-18/h1-3,5,7-8,10H,4,6,11H2
InChIKeyBLGSSKHBWDKOPL-UHFFFAOYSA-N
XLogP3.13
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile (CID 79273521) is 3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2c(CCCl)nc3cnccc32)c1.
What is the InChIKey of 3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is BLGSSKHBWDKOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4/c17-6-4-16-20-14-10-19-7-5-15(14)21(16)11-13-3-1-2-12(8-13)9-18/h1-3,5,7-8,10H,4,6,11H2.
What are the key properties of 3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile?
3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 296.76 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 79273521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).