1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one

C11H12N2O3S — CID 168708909

IUPAC1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
SMILESCc1ccc(N2CC(S)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3S/c1-7-2-3-8(4-10(7)13(15)16)12-6-9(17)5-11(12)14/h2-4,9,17H,5-6H2,1H3
InChIKeyYBJBNNGVXAFJRZ-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.94
Rot. Bonds2

About 1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one

1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168708909) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168708909
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
SMILESCc1ccc(N2CC(S)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3S/c1-7-2-3-8(4-10(7)13(15)16)12-6-9(17)5-11(12)14/h2-4,9,17H,5-6H2,1H3
InChIKeyYBJBNNGVXAFJRZ-UHFFFAOYSA-N
XLogP1.94
TPSA63.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.94
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'}

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Related Compounds

1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711758
(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076167
S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705583
1-(2-methyl-6-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709105
(3R)-N-(2,6-dimethylphenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056624
(3S)-N-(4-chlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056619
4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one
CID 168504409
4-(4-methyl-3-nitrophenyl)morpholin-3-one
CID 165481709
1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708565
(4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137506
(3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056655
(3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 845827

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one (CID 168708909) is 1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one is Cc1ccc(N2CC(S)CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is YBJBNNGVXAFJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-7-2-3-8(4-10(7)13(15)16)12-6-9(17)5-11(12)14/h2-4,9,17H,5-6H2,1H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one?
1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 252.29 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).