1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile

C13H12ClN3 — CID 2806147

IUPAC1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile
SMILESN#Cc1c(Cl)cccc1N1CCC(C#N)CC1
InChIInChI=1S/C13H12ClN3/c14-12-2-1-3-13(11(12)9-16)17-6-4-10(8-15)5-7-17/h1-3,10H,4-7H2
InChIKeyCZSNNAVNSQUKQR-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.95
Rot. Bonds1

About 1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile

1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile (PubChem CID 2806147) has the molecular formula C13H12ClN3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile
PubChem CID2806147
Molecular FormulaC13H12ClN3
Molecular Weight245.71 g/mol
Exact Mass245.07
IUPAC Name1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile
SMILESN#Cc1c(Cl)cccc1N1CCC(C#N)CC1
InChIInChI=1S/C13H12ClN3/c14-12-2-1-3-13(11(12)9-16)17-6-4-10(8-15)5-7-17/h1-3,10H,4-7H2
InChIKeyCZSNNAVNSQUKQR-UHFFFAOYSA-N
XLogP2.95
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile 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-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile (CID 2806147) is 1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile is N#Cc1c(Cl)cccc1N1CCC(C#N)CC1.
What is the InChIKey of 1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile?
The InChIKey is CZSNNAVNSQUKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3/c14-12-2-1-3-13(11(12)9-16)17-6-4-10(8-15)5-7-17/h1-3,10H,4-7H2.
What are the key properties of 1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile?
1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile has a molecular weight of 245.71 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-cyanophenyl)piperidine-4-carbonitrile is sourced from PubChem (CID 2806147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).