1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C11H12N2O4S — CID 168671735

IUPAC1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C11H12N2O4S/c14-10-4-8(13(16)17)1-2-9(10)12-5-7(6-18)3-11(12)15/h1-2,4,7,14,18H,3,5-6H2
InChIKeyLBMHTHULXNTKOF-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.58
Rot. Bonds3

About 1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671735) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671735
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C11H12N2O4S/c14-10-4-8(13(16)17)1-2-9(10)12-5-7(6-18)3-11(12)15/h1-2,4,7,14,18H,3,5-6H2
InChIKeyLBMHTHULXNTKOF-UHFFFAOYSA-N
XLogP1.58
TPSA83.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-hydroxy-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

4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168660857
1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671730
4-hydroxy-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168703544
1-(4-bromo-2-hydroxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671653
1-(2-fluoro-4-nitrophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663711
[1-(2-hydroxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676957
1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671773
1-(2-hydroxy-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671346
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168505727
4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 168505729
[1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682911
1-(2-hydroxy-4-nitrophenyl)piperidin-2-one
CID 58962790

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671735) is 1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is LBMHTHULXNTKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c14-10-4-8(13(16)17)1-2-9(10)12-5-7(6-18)3-11(12)15/h1-2,4,7,14,18H,3,5-6H2.
What are the key properties of 1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 268.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).