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

C13H13N3O6 — CID 119182885

IUPAC3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid
SMILESO=C(O)c1cc(C(=O)NC2CCCNC2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O6/c17-11(15-10-2-1-3-14-12(10)18)7-4-8(13(19)20)6-9(5-7)16(21)22/h4-6,10H,1-3H2,(H,14,18)(H,15,17)(H,19,20)
InChIKeyWCZKELWDMBEHEO-UHFFFAOYSA-N
MW307.26 g/mol
LogP0.30
Rot. Bonds4

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

3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid (PubChem CID 119182885) has the molecular formula C13H13N3O6 and a molecular weight of 307.26 g/mol. Its IUPAC name is 3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid
PubChem CID119182885
Molecular FormulaC13H13N3O6
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Name3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid
SMILESO=C(O)c1cc(C(=O)NC2CCCNC2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O6/c17-11(15-10-2-1-3-14-12(10)18)7-4-8(13(19)20)6-9(5-7)16(21)22/h4-6,10H,1-3H2,(H,14,18)(H,15,17)(H,19,20)
InChIKeyWCZKELWDMBEHEO-UHFFFAOYSA-N
XLogP0.30
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 50.30
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-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
CID 94349391
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
4-chloro-N-(2-oxopiperidin-3-yl)benzamide
CID 3531239
6-[(2-oxopiperidin-3-yl)carbamoyl]pyridine-3-carboxylic acid
CID 62092824
3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid
CID 119185975
3,5-dinitrobenzoic acid;piperazine
CID 54602431
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
5-hydroxy-N-(2-oxopiperidin-3-yl)pyridine-3-carboxamide
CID 55258653
2-chloro-6-methyl-N-(2-oxopiperidin-3-yl)pyridine-4-carboxamide
CID 113378415
3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide
CID 115548625
1-N-[(3S)-2-oxopiperidin-3-yl]-2-N-[(3R)-2-oxopiperidin-3-yl]benzene-1,2-dicarboxamide
CID 26791100

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid?
The IUPAC name of 3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid (CID 119182885) is 3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid?
The canonical SMILES for 3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid is O=C(O)c1cc(C(=O)NC2CCCNC2=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid?
The InChIKey is WCZKELWDMBEHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6/c17-11(15-10-2-1-3-14-12(10)18)7-4-8(13(19)20)6-9(5-7)16(21)22/h4-6,10H,1-3H2,(H,14,18)(H,15,17)(H,19,20).
What are the key properties of 3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid?
3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid has a molecular weight of 307.26 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 119182885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).