1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile

C12H13ClN2 — CID 83980776

IUPAC1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile
SMILESN#CC1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H13ClN2/c13-12-3-1-10(2-4-12)8-15-6-5-11(7-14)9-15/h1-4,11H,5-6,8-9H2
InChIKeyYXMHXASDVRSOJZ-UHFFFAOYSA-N
MW220.70 g/mol
LogP2.69
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile

1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile (PubChem CID 83980776) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile
PubChem CID83980776
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile
SMILESN#CC1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H13ClN2/c13-12-3-1-10(2-4-12)8-15-6-5-11(7-14)9-15/h1-4,11H,5-6,8-9H2
InChIKeyYXMHXASDVRSOJZ-UHFFFAOYSA-N
XLogP2.69
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-fluorophenyl)methyl]pyrrolidine-3-carbonitrile
CID 83986149
1-benzylpiperidine-3-carbonitrile
CID 22931257
(3S)-1-benzylpiperidine-3-carbonitrile
CID 86315096
1-(4-chlorophenyl)pyrrolidine-3-carbonitrile
CID 67357061
1-[(4-trimethylsilylphenyl)methyl]piperidine-4-carbonitrile
CID 100718936
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
CID 114800668
1-benzylazetidine-3-carbonitrile
CID 19814762
1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482
4-bromo-1-[(4-chlorophenyl)methyl]piperidine
CID 80679127
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methanamine
CID 18426222
1-[[4-(2-methylphenyl)phenyl]methyl]piperidine-3-carbonitrile
CID 74243723

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile (CID 83980776) is 1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile is N#CC1CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile?
The InChIKey is YXMHXASDVRSOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c13-12-3-1-10(2-4-12)8-15-6-5-11(7-14)9-15/h1-4,11H,5-6,8-9H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile?
1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile has a molecular weight of 220.70 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 83980776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).