(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C14H12Cl2N2O2 — CID 98431489

IUPAC(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESN#C[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1
InChIInChI=1S/C14H12Cl2N2O2/c15-11-4-3-9(7-12(11)16)13(19)10(8-17)14(20)18-5-1-2-6-18/h3-4,7,10H,1-2,5-6H2/t10-/m0/s1
InChIKeyWIIFNMOHBHYPHC-JTQLQIEISA-N
MW311.17 g/mol
LogP2.94
Rot. Bonds3

About (2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile

(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 98431489) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is (2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID98431489
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESN#C[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1
InChIInChI=1S/C14H12Cl2N2O2/c15-11-4-3-9(7-12(11)16)13(19)10(8-17)14(20)18-5-1-2-6-18/h3-4,7,10H,1-2,5-6H2/t10-/m0/s1
InChIKeyWIIFNMOHBHYPHC-JTQLQIEISA-N
XLogP2.94
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile 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

2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052848
(2R)-2-(3-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449659
2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052852
(2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449653
2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47273815
(2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431490
(2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98471029
3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
CID 75404024
2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 51086293
(2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 98449631
(2R)-2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-phenylpropanamide
CID 98450152
2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
CID 15181235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of (2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 98431489) is (2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for (2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for (2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile is N#C[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1.
What is the InChIKey of (2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is WIIFNMOHBHYPHC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c15-11-4-3-9(7-12(11)16)13(19)10(8-17)14(20)18-5-1-2-6-18/h3-4,7,10H,1-2,5-6H2/t10-/m0/s1.
What are the key properties of (2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 311.17 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 98431489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).