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

C11H12N2O3S — CID 168671773

IUPAC1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3S/c14-11-5-8(7-17)6-12(11)9-3-1-2-4-10(9)13(15)16/h1-4,8,17H,5-7H2
InChIKeyCHXNUMXIBDYLLO-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.88
Rot. Bonds3

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

1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671773) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671773
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3S/c14-11-5-8(7-17)6-12(11)9-3-1-2-4-10(9)13(15)16/h1-4,8,17H,5-7H2
InChIKeyCHXNUMXIBDYLLO-UHFFFAOYSA-N
XLogP1.88
TPSA63.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.88
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

4-amino-1-(2-nitrophenyl)pyrrolidin-2-one
CID 168700800
1-(2-hydroxy-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671346
1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671504
1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670418
1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671735
1-(2,3-difluoro-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671370
1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671730
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670116
1-(2,4-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670469
(4R)-4-(4-bromo-2,6-difluorophenyl)-1-(2-nitrophenyl)pyrrolidin-2-one
CID 134532198

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671773) is 1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is CHXNUMXIBDYLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-11-5-8(7-17)6-12(11)9-3-1-2-4-10(9)13(15)16/h1-4,8,17H,5-7H2.
What are the key properties of 1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 252.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).