2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid

C12H13N3O5 — CID 115542394

IUPAC2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC2CCCNC2=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O5/c16-11-9(5-2-6-13-11)14-8-4-1-3-7(12(17)18)10(8)15(19)20/h1,3-4,9,14H,2,5-6H2,(H,13,16)(H,17,18)
InChIKeyVKHWCWYTYPGEQX-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.98
Rot. Bonds4

About 2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid

2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid (PubChem CID 115542394) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid
PubChem CID115542394
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC2CCCNC2=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O5/c16-11-9(5-2-6-13-11)14-8-4-1-3-7(12(17)18)10(8)15(19)20/h1,3-4,9,14H,2,5-6H2,(H,13,16)(H,17,18)
InChIKeyVKHWCWYTYPGEQX-UHFFFAOYSA-N
XLogP0.98
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.98
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

3-(cyclohexylamino)-2-nitrobenzoic acid
CID 113332017
3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide
CID 115548625
2-hydroxy-3-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 104833669
3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid
CID 113332079
3-[(3-nitro-4-pyridinyl)amino]piperidin-2-one
CID 62094517
2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
CID 115542560
N-methyl-3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzamide
CID 78983634
2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid
CID 6930768
3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid
CID 55161131
3-amino-2-[(2-oxopiperidin-3-yl)amino]benzamide
CID 112578755
3-[(8-nitroquinolin-5-yl)amino]piperidin-2-one
CID 62091958
3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde
CID 83105604

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid?
The IUPAC name of 2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid (CID 115542394) is 2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid?
The canonical SMILES for 2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid is O=C(O)c1cccc(NC2CCCNC2=O)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid?
The InChIKey is VKHWCWYTYPGEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-11-9(5-2-6-13-11)14-8-4-1-3-7(12(17)18)10(8)15(19)20/h1,3-4,9,14H,2,5-6H2,(H,13,16)(H,17,18).
What are the key properties of 2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid?
2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid has a molecular weight of 279.25 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid is sourced from PubChem (CID 115542394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).