3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid

C12H13N3O5 — CID 63661070

IUPAC3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid
SMILESO=C1CCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])CN1
InChIInChI=1S/C12H13N3O5/c16-11-4-2-8(6-13-11)14-9-3-1-7(12(17)18)5-10(9)15(19)20/h1,3,5,8,14H,2,4,6H2,(H,13,16)(H,17,18)
InChIKeyNZQYPHQYWCXVDZ-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.98
Rot. Bonds4

About 3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid

3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid (PubChem CID 63661070) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid
PubChem CID63661070
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid
SMILESO=C1CCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])CN1
InChIInChI=1S/C12H13N3O5/c16-11-4-2-8(6-13-11)14-9-3-1-7(12(17)18)5-10(9)15(19)20/h1,3,5,8,14H,2,4,6H2,(H,13,16)(H,17,18)
InChIKeyNZQYPHQYWCXVDZ-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

4-anilino-3-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 60616996
5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661956
N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide
CID 103952523
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661251
5-[(3-nitro-4-pyridinyl)amino]piperidin-2-one
CID 63318938
5-(5-bromo-2-nitroanilino)piperidin-2-one
CID 65343295
3-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063320
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
5-(2-chloro-4-nitroanilino)piperidin-2-one
CID 62490251
4-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 60617057
5-[(5-nitroisoquinolin-8-yl)amino]piperidin-2-one
CID 103141706

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid?
The IUPAC name of 3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid (CID 63661070) is 3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid.
What is the SMILES notation for 3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid?
The canonical SMILES for 3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid is O=C1CCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])CN1.
What is the InChIKey of 3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid?
The InChIKey is NZQYPHQYWCXVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-11-4-2-8(6-13-11)14-9-3-1-7(12(17)18)5-10(9)15(19)20/h1,3,5,8,14H,2,4,6H2,(H,13,16)(H,17,18).
What are the key properties of 3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid?
3-nitro-4-[(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 3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid is sourced from PubChem (CID 63661070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).