1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

C12H10N2O7 — CID 168691696

IUPAC1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H10N2O7/c15-10-3-6(11(16)17)5-13(10)9-4-7(14(20)21)1-2-8(9)12(18)19/h1-2,4,6H,3,5H2,(H,16,17)(H,18,19)
InChIKeyHABVADJRXVMCEG-UHFFFAOYSA-N
MW294.22 g/mol
LogP0.73
Rot. Bonds4

About 1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691696) has the molecular formula C12H10N2O7 and a molecular weight of 294.22 g/mol. Its IUPAC name is 1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691696
Molecular FormulaC12H10N2O7
Molecular Weight294.22 g/mol
Exact Mass294.05
IUPAC Name1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H10N2O7/c15-10-3-6(11(16)17)5-13(10)9-4-7(14(20)21)1-2-8(9)12(18)19/h1-2,4,6H,3,5H2,(H,16,17)(H,18,19)
InChIKeyHABVADJRXVMCEG-UHFFFAOYSA-N
XLogP0.73
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 50.73
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'}

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Related Compounds

4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718684
1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690744
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
(3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 95362044
2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid
CID 63110711
1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697723
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168505727
methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168702197
(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075980
2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
CID 66060839
1-(2-amino-5-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168703542
(3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 25470839

Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691696) is 1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])cc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is HABVADJRXVMCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O7/c15-10-3-6(11(16)17)5-13(10)9-4-7(14(20)21)1-2-8(9)12(18)19/h1-2,4,6H,3,5H2,(H,16,17)(H,18,19).
What are the key properties of 1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 294.22 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).