4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid

C12H11N3O6 — CID 63110780

IUPAC4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
SMILESO=C1CCC(C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)O)N1
InChIInChI=1S/C12H11N3O6/c16-10-4-3-8(13-10)11(17)14-9-5-6(15(20)21)1-2-7(9)12(18)19/h1-2,5,8H,3-4H2,(H,13,16)(H,14,17)(H,18,19)
InChIKeyMTDJFEPNQIUZDQ-UHFFFAOYSA-N
MW293.23 g/mol
LogP0.51
Rot. Bonds4

About 4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid

4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid (PubChem CID 63110780) has the molecular formula C12H11N3O6 and a molecular weight of 293.23 g/mol. Its IUPAC name is 4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
PubChem CID63110780
Molecular FormulaC12H11N3O6
Molecular Weight293.23 g/mol
Exact Mass293.06
IUPAC Name4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
SMILESO=C1CCC(C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)O)N1
InChIInChI=1S/C12H11N3O6/c16-10-4-3-8(13-10)11(17)14-9-5-6(15(20)21)1-2-7(9)12(18)19/h1-2,5,8H,3-4H2,(H,13,16)(H,14,17)(H,18,19)
InChIKeyMTDJFEPNQIUZDQ-UHFFFAOYSA-N
XLogP0.51
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 50.51
H-Bond Donors ≤ 53
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

2-(cyclopentanecarbonylamino)-4-nitrobenzoic acid
CID 63110863
3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]pyridine-4-carboxylic acid
CID 114039454
2-hydroxy-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid
CID 114039518
2-(cyclopentanecarbonylamino)-5-nitrobenzoic acid
CID 16771086
2-(cyclopentylsulfonylamino)-4-nitrobenzoic acid
CID 105360812
4-nitro-2-(prop-2-enoylamino)benzoic acid
CID 63110805
5-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 4234003
5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661956
3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid
CID 103871800
N-(2-hydroxy-5-nitrophenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 103894405
4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
CID 63111000
(2S)-N-(2-amino-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 95039569

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid (CID 63110780) is 4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid is O=C1CCC(C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)O)N1.
What is the InChIKey of 4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid?
The InChIKey is MTDJFEPNQIUZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6/c16-10-4-3-8(13-10)11(17)14-9-5-6(15(20)21)1-2-7(9)12(18)19/h1-2,5,8H,3-4H2,(H,13,16)(H,14,17)(H,18,19).
What are the key properties of 4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid?
4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid has a molecular weight of 293.23 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63110780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).