4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid

C12H11ClN2O5 — CID 168508850

IUPAC4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(N2CC(CCl)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN2O5/c13-5-7-3-11(16)14(6-7)8-1-2-9(12(17)18)10(4-8)15(19)20/h1-2,4,7H,3,5-6H2,(H,17,18)
InChIKeyXPXVPQOHPNBCHG-UHFFFAOYSA-N
MW298.68 g/mol
LogP1.88
Rot. Bonds4

About 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid

4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid (PubChem CID 168508850) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid
PubChem CID168508850
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(N2CC(CCl)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN2O5/c13-5-7-3-11(16)14(6-7)8-1-2-9(12(17)18)10(4-8)15(19)20/h1-2,4,7H,3,5-6H2,(H,17,18)
InChIKeyXPXVPQOHPNBCHG-UHFFFAOYSA-N
XLogP1.88
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 51.88
H-Bond Donors ≤ 51
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

2-nitro-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718770
6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 168509177
S-[[1-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668202
4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one
CID 168505534
1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671504
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
4-(bromomethyl)-1-(4-bromo-3-nitrophenyl)pyrrolidin-2-one
CID 168505528
[1-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674046
1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507052
(3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 25470839
4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one
CID 168508754
[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674045

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid?
The IUPAC name of 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid (CID 168508850) is 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid?
The canonical SMILES for 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid is O=C(O)c1ccc(N2CC(CCl)CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid?
The InChIKey is XPXVPQOHPNBCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c13-5-7-3-11(16)14(6-7)8-1-2-9(12(17)18)10(4-8)15(19)20/h1-2,4,7H,3,5-6H2,(H,17,18).
What are the key properties of 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid?
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid has a molecular weight of 298.68 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid is sourced from PubChem (CID 168508850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).