[1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C12H10ClN3O5S — CID 168674167

IUPAC[1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C12H10ClN3O5S/c13-22(20,21)7-8-3-12(17)15(6-8)11-2-1-10(16(18)19)4-9(11)5-14/h1-2,4,8H,3,6-7H2
InChIKeyMIRDCRWKTWLZGR-UHFFFAOYSA-N
MW343.75 g/mol
LogP1.39
Rot. Bonds4

About [1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168674167) has the molecular formula C12H10ClN3O5S and a molecular weight of 343.75 g/mol. Its IUPAC name is [1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168674167
Molecular FormulaC12H10ClN3O5S
Molecular Weight343.75 g/mol
Exact Mass343.00
IUPAC Name[1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C12H10ClN3O5S/c13-22(20,21)7-8-3-12(17)15(6-8)11-2-1-10(16(18)19)4-9(11)5-14/h1-2,4,8H,3,6-7H2
InChIKeyMIRDCRWKTWLZGR-UHFFFAOYSA-N
XLogP1.39
TPSA121.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride 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-chloro-2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674147
2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile
CID 168689374
methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate
CID 168672958
[1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682911
[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682694
[1-(2-hydroxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676957
[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673870
[1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673476
[1-(3-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673108
[1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677180
1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671730
[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674045

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168674167) is [1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is N#Cc1cc([N+](=O)[O-])ccc1N1CC(CS(=O)(=O)Cl)CC1=O.
What is the InChIKey of [1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is MIRDCRWKTWLZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O5S/c13-22(20,21)7-8-3-12(17)15(6-8)11-2-1-10(16(18)19)4-9(11)5-14/h1-2,4,8H,3,6-7H2.
What are the key properties of [1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 343.75 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168674167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).