5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid

C12H13N3O5 — CID 63661956

IUPAC5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid
SMILESO=C1CCC(Nc2ccc([N+](=O)[O-])cc2C(=O)O)CN1
InChIInChI=1S/C12H13N3O5/c16-11-4-1-7(6-13-11)14-10-3-2-8(15(19)20)5-9(10)12(17)18/h2-3,5,7,14H,1,4,6H2,(H,13,16)(H,17,18)
InChIKeyTZHHWOIZKGUECA-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.98
Rot. Bonds4

About 5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid

5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid (PubChem CID 63661956) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid
PubChem CID63661956
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid
SMILESO=C1CCC(Nc2ccc([N+](=O)[O-])cc2C(=O)O)CN1
InChIInChI=1S/C12H13N3O5/c16-11-4-1-7(6-13-11)14-10-3-2-8(15(19)20)5-9(10)12(17)18/h2-3,5,7,14H,1,4,6H2,(H,13,16)(H,17,18)
InChIKeyTZHHWOIZKGUECA-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

5-(2-chloro-4-nitroanilino)piperidin-2-one
CID 62490251
3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661070
2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661251
1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea
CID 95733889
2-chloro-4-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 60616971
4-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 60617057
5-(2,6-dichloro-4-nitroanilino)piperidin-2-one
CID 104917416
4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106189975
5-chloro-2-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106189904
5-(5-bromo-2-nitroanilino)piperidin-2-one
CID 65343295
2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid
CID 29036587
5-nitro-2-(piperidin-3-ylamino)benzamide
CID 63318654

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid?
The IUPAC name of 5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid (CID 63661956) is 5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid.
What is the SMILES notation for 5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid?
The canonical SMILES for 5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid is O=C1CCC(Nc2ccc([N+](=O)[O-])cc2C(=O)O)CN1.
What is the InChIKey of 5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid?
The InChIKey is TZHHWOIZKGUECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-11-4-1-7(6-13-11)14-10-3-2-8(15(19)20)5-9(10)12(17)18/h2-3,5,7,14H,1,4,6H2,(H,13,16)(H,17,18).
What are the key properties of 5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid?
5-nitro-2-[(6-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 5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid is sourced from PubChem (CID 63661956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).