4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile

C13H13ClN2O — CID 63396004

IUPAC4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(CCl)C2)cc1
InChIInChI=1S/C13H13ClN2O/c14-7-11-5-6-16(9-11)13(17)12-3-1-10(8-15)2-4-12/h1-4,11H,5-7,9H2
InChIKeyFJXOGROXONFWIO-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.26
Rot. Bonds2

About 4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile

4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 63396004) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
PubChem CID63396004
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(CCl)C2)cc1
InChIInChI=1S/C13H13ClN2O/c14-7-11-5-6-16(9-11)13(17)12-3-1-10(8-15)2-4-12/h1-4,11H,5-7,9H2
InChIKeyFJXOGROXONFWIO-UHFFFAOYSA-N
XLogP2.26
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile 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

(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396170
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
CID 80677317
(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63395660
4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile
CID 51082940
4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
CID 129400968
[3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone
CID 55187608
[3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 63744725
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81488165
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463
(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 63393021
4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 91910268

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile (CID 63396004) is 4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCC(CCl)C2)cc1.
What is the InChIKey of 4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is FJXOGROXONFWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-7-11-5-6-16(9-11)13(17)12-3-1-10(8-15)2-4-12/h1-4,11H,5-7,9H2.
What are the key properties of 4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile?
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 248.71 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 63396004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).