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

C11H11ClN2O4 — CID 168687844

IUPAC4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(Cl)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O4/c1-18-10-3-2-8(5-9(10)14(16)17)13-6-7(12)4-11(13)15/h2-3,5,7H,4,6H2,1H3
InChIKeyLQOCZUOMMAZRJN-UHFFFAOYSA-N
MW270.67 g/mol
LogP1.95
Rot. Bonds3

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

4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one (PubChem CID 168687844) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is 4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one
PubChem CID168687844
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(Cl)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O4/c1-18-10-3-2-8(5-9(10)14(16)17)13-6-7(12)4-11(13)15/h2-3,5,7H,4,6H2,1H3
InChIKeyLQOCZUOMMAZRJN-UHFFFAOYSA-N
XLogP1.95
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile
CID 82042476
ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075954
[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675707
4-chloro-1-(5-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168687807
1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82367417
methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 139643143
1-(4-methoxy-3-nitrophenyl)pyrrole-2,5-dione
CID 3299565
methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694693
N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46538978
(3S)-N-(2-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056673
methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
CID 168687726
1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708909

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one (CID 168687844) is 4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one is COc1ccc(N2CC(Cl)CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one?
The InChIKey is LQOCZUOMMAZRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c1-18-10-3-2-8(5-9(10)14(16)17)13-6-7(12)4-11(13)15/h2-3,5,7H,4,6H2,1H3.
What are the key properties of 4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one?
4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one has a molecular weight of 270.67 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168687844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).