1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C11H11ClN2O3S — CID 168671504

IUPAC1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H11ClN2O3S/c12-9-4-8(1-2-10(9)14(16)17)13-5-7(6-18)3-11(13)15/h1-2,4,7,18H,3,5-6H2
InChIKeyWTIGXIHQQJIAQD-UHFFFAOYSA-N
MW286.74 g/mol
LogP2.53
Rot. Bonds3

About 1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671504) has the molecular formula C11H11ClN2O3S and a molecular weight of 286.74 g/mol. Its IUPAC name is 1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671504
Molecular FormulaC11H11ClN2O3S
Molecular Weight286.74 g/mol
Exact Mass286.02
IUPAC Name1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H11ClN2O3S/c12-9-4-8(1-2-10(9)14(16)17)13-5-7(6-18)3-11(13)15/h1-2,4,7,18H,3,5-6H2
InChIKeyWTIGXIHQQJIAQD-UHFFFAOYSA-N
XLogP2.53
TPSA63.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one 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-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671730
[1-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674046
1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671773
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one
CID 168504409
4-(bromomethyl)-1-(4-bromo-3-nitrophenyl)pyrrolidin-2-one
CID 168505528
1-(2,3-difluoro-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671370
1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670418
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid
CID 168508850
1-(5-bromo-6-chloro-3-nitro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671354
S-[[1-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668202

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671504) is 1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is WTIGXIHQQJIAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3S/c12-9-4-8(1-2-10(9)14(16)17)13-5-7(6-18)3-11(13)15/h1-2,4,7,18H,3,5-6H2.
What are the key properties of 1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 286.74 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).