1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile

C13H13ClN2O — CID 81323643

IUPAC1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile
SMILESCc1cc(Cl)cc(C(=O)N2CCCC2C#N)c1
InChIInChI=1S/C13H13ClN2O/c1-9-5-10(7-11(14)6-9)13(17)16-4-2-3-12(16)8-15/h5-7,12H,2-4H2,1H3
InChIKeyXCWUPLSYZIMQKV-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.78
Rot. Bonds1

About 1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile

1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile (PubChem CID 81323643) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile
PubChem CID81323643
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile
SMILESCc1cc(Cl)cc(C(=O)N2CCCC2C#N)c1
InChIInChI=1S/C13H13ClN2O/c1-9-5-10(7-11(14)6-9)13(17)16-4-2-3-12(16)8-15/h5-7,12H,2-4H2,1H3
InChIKeyXCWUPLSYZIMQKV-UHFFFAOYSA-N
XLogP2.78
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-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

(3-chloro-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 71025506
(3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635898
[2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 116639152
methyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
CID 80975441
1-(6-bromonaphthalene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 115353850
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 63394765
ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
CID 80997012
1-(4-hydroxy-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 107671433
3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide
CID 45257028
1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 113399970
4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile
CID 81005565
(4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone
CID 81324253

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile (CID 81323643) is 1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile is Cc1cc(Cl)cc(C(=O)N2CCCC2C#N)c1.
What is the InChIKey of 1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile?
The InChIKey is XCWUPLSYZIMQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9-5-10(7-11(14)6-9)13(17)16-4-2-3-12(16)8-15/h5-7,12H,2-4H2,1H3.
What are the key properties of 1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile?
1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile has a molecular weight of 248.71 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 81323643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).