5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid

C14H15N3O6 — CID 110838715

IUPAC5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1C(=O)NC(=O)C1CCNCC1
InChIInChI=1S/C14H15N3O6/c18-12(8-3-5-15-6-4-8)16-13(19)10-2-1-9(17(22)23)7-11(10)14(20)21/h1-2,7-8,15H,3-6H2,(H,20,21)(H,16,18,19)
InChIKeyXTFAYKHDHNPICK-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.55
Rot. Bonds4

About 5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid

5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid (PubChem CID 110838715) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is 5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid
PubChem CID110838715
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1C(=O)NC(=O)C1CCNCC1
InChIInChI=1S/C14H15N3O6/c18-12(8-3-5-15-6-4-8)16-13(19)10-2-1-9(17(22)23)7-11(10)14(20)21/h1-2,7-8,15H,3-6H2,(H,20,21)(H,16,18,19)
InChIKeyXTFAYKHDHNPICK-UHFFFAOYSA-N
XLogP0.55
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopentanecarbonylamino)-5-nitrobenzoic acid
CID 16771086
2-(cyclopentanecarbonylamino)-4-nitrobenzoic acid
CID 63110863
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(cyclopentylcarbamoyl)-4-nitrobenzoic acid
CID 110839554
N-(2-methoxy-4-nitrophenyl)-N'-(piperidine-4-carbonyl)oxamide
CID 108513058
N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 110838730
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
5-nitro-2-phenoxy-N-piperidin-4-ylbenzamide
CID 119386925
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid
CID 29036587
2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462651
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid?
The IUPAC name of 5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid (CID 110838715) is 5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid.
What is the SMILES notation for 5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid?
The canonical SMILES for 5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1C(=O)NC(=O)C1CCNCC1.
What is the InChIKey of 5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid?
The InChIKey is XTFAYKHDHNPICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c18-12(8-3-5-15-6-4-8)16-13(19)10-2-1-9(17(22)23)7-11(10)14(20)21/h1-2,7-8,15H,3-6H2,(H,20,21)(H,16,18,19).
What are the key properties of 5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid?
5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid has a molecular weight of 321.29 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid is sourced from PubChem (CID 110838715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).