1-(2-nitrobenzoyl)piperidine-2-carboxylic acid

C13H14N2O5 — CID 16783189

IUPAC1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c16-12(9-5-1-2-6-10(9)15(19)20)14-8-4-3-7-11(14)13(17)18/h1-2,5-6,11H,3-4,7-8H2,(H,17,18)
InChIKeyIVIIFDNIJAIELF-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.67
Rot. Bonds3

About 1-(2-nitrobenzoyl)piperidine-2-carboxylic acid

1-(2-nitrobenzoyl)piperidine-2-carboxylic acid (PubChem CID 16783189) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 1-(2-nitrobenzoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
PubChem CID16783189
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c16-12(9-5-1-2-6-10(9)15(19)20)14-8-4-3-7-11(14)13(17)18/h1-2,5-6,11H,3-4,7-8H2,(H,17,18)
InChIKeyIVIIFDNIJAIELF-UHFFFAOYSA-N
XLogP1.67
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-nitrobenzoyl)piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
(2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid
CID 122108496
2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741751
2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370258
1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
CID 10346856
4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 16781804
(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137837
(2R)-1-(2-aminobenzoyl)pyrrolidine-2-carboxylic acid
CID 78923013
(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991
1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrobenzoyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(2-nitrobenzoyl)piperidine-2-carboxylic acid (CID 16783189) is 1-(2-nitrobenzoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-nitrobenzoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(2-nitrobenzoyl)piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrobenzoyl)piperidine-2-carboxylic acid?
The InChIKey is IVIIFDNIJAIELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-12(9-5-1-2-6-10(9)15(19)20)14-8-4-3-7-11(14)13(17)18/h1-2,5-6,11H,3-4,7-8H2,(H,17,18).
What are the key properties of 1-(2-nitrobenzoyl)piperidine-2-carboxylic acid?
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrobenzoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 16783189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).