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

C12H13N3O5 — CID 63661251

IUPAC2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid
SMILESO=C1CCC(Nc2ccc([N+](=O)[O-])c(C(=O)O)c2)CN1
InChIInChI=1S/C12H13N3O5/c16-11-4-2-8(6-13-11)14-7-1-3-10(15(19)20)9(5-7)12(17)18/h1,3,5,8,14H,2,4,6H2,(H,13,16)(H,17,18)
InChIKeyQULCQILRXYNCKG-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.98
Rot. Bonds4

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

2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid (PubChem CID 63661251) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid
PubChem CID63661251
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid
SMILESO=C1CCC(Nc2ccc([N+](=O)[O-])c(C(=O)O)c2)CN1
InChIInChI=1S/C12H13N3O5/c16-11-4-2-8(6-13-11)14-7-1-3-10(15(19)20)9(5-7)12(17)18/h1,3,5,8,14H,2,4,6H2,(H,13,16)(H,17,18)
InChIKeyQULCQILRXYNCKG-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-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661070
5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661956
5-chloro-2-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 62896045
5-(5-bromo-2-nitroanilino)piperidin-2-one
CID 65343295
2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106197594
4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106189975
5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid
CID 114108244
5-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]piperidin-2-one
CID 80834232
5-[(3-nitro-4-pyridinyl)amino]piperidin-2-one
CID 63318938
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80715174
4-anilino-3-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 60616996

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid?
The IUPAC name of 2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid (CID 63661251) is 2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid?
The canonical SMILES for 2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid is O=C1CCC(Nc2ccc([N+](=O)[O-])c(C(=O)O)c2)CN1.
What is the InChIKey of 2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid?
The InChIKey is QULCQILRXYNCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-11-4-2-8(6-13-11)14-7-1-3-10(15(19)20)9(5-7)12(17)18/h1,3,5,8,14H,2,4,6H2,(H,13,16)(H,17,18).
What are the key properties of 2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid?
2-nitro-5-[(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 2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid is sourced from PubChem (CID 63661251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).