1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one

C11H12N2O4S — CID 168708565

IUPAC1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one
SMILESCOc1ccc([N+](=O)[O-])c(N2CC(S)CC2=O)c1
InChIInChI=1S/C11H12N2O4S/c1-17-7-2-3-9(13(15)16)10(4-7)12-6-8(18)5-11(12)14/h2-4,8,18H,5-6H2,1H3
InChIKeyFYYBGLIIGZYDDW-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.64
Rot. Bonds3

About 1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one

1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168708565) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168708565
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one
SMILESCOc1ccc([N+](=O)[O-])c(N2CC(S)CC2=O)c1
InChIInChI=1S/C11H12N2O4S/c1-17-7-2-3-9(13(15)16)10(4-7)12-6-8(18)5-11(12)14/h2-4,8,18H,5-6H2,1H3
InChIKeyFYYBGLIIGZYDDW-UHFFFAOYSA-N
XLogP1.64
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-chloro-1-(5-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168687807
S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705239
4-hydroxy-1-(4-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168702293
1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708909
methyl 1-(5-methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693696
(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976205
1-(2-methyl-6-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709105
1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710216
1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168708570
(3R)-1-(2,4-dimethoxyphenyl)-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351512
4-chloro-1-(2-iodo-5-methoxyphenyl)pyrrolidin-2-one
CID 168687804
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 79033589

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one (CID 168708565) is 1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one is COc1ccc([N+](=O)[O-])c(N2CC(S)CC2=O)c1.
What is the InChIKey of 1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is FYYBGLIIGZYDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-17-7-2-3-9(13(15)16)10(4-7)12-6-8(18)5-11(12)14/h2-4,8,18H,5-6H2,1H3.
What are the key properties of 1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one?
1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 268.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).