4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid

C13H13N3O4 — CID 142762721

IUPAC4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid
SMILESN#CC1(c2ccc([N+](=O)[O-])cc2)CCN(C(=O)O)CC1
InChIInChI=1S/C13H13N3O4/c14-9-13(5-7-15(8-6-13)12(17)18)10-1-3-11(4-2-10)16(19)20/h1-4H,5-8H2,(H,17,18)
InChIKeyIXWJYDJNNIRTIG-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.13
Rot. Bonds2

About 4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid

4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid (PubChem CID 142762721) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid
PubChem CID142762721
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid
SMILESN#CC1(c2ccc([N+](=O)[O-])cc2)CCN(C(=O)O)CC1
InChIInChI=1S/C13H13N3O4/c14-9-13(5-7-15(8-6-13)12(17)18)10-1-3-11(4-2-10)16(19)20/h1-4H,5-8H2,(H,17,18)
InChIKeyIXWJYDJNNIRTIG-UHFFFAOYSA-N
XLogP2.13
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.13
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'}

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Related Compounds

2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile
CID 103193771
N-[4-(1-cyanocyclopentyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 21216723
1-(cyclopentanecarbonyl)-4-phenylpiperidine-4-carbonitrile
CID 110711530
3-tert-butyl-1-(4-nitrophenyl)cyclobutane-1-carbonitrile
CID 103193782
1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile
CID 4058342
4-cyano-N-(2-methylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3864975
1-[4-(4-nitrophenoxy)-4-phenylpiperidin-1-yl]ethanone
CID 14649986
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid
CID 129205905
[1-(4-nitrophenyl)cyclobutyl]carbamic acid
CID 138543925
1-(2-methylpyrazole-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
CID 74239752
tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
CID 144802299

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid (CID 142762721) is 4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid is N#CC1(c2ccc([N+](=O)[O-])cc2)CCN(C(=O)O)CC1.
What is the InChIKey of 4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid?
The InChIKey is IXWJYDJNNIRTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c14-9-13(5-7-15(8-6-13)12(17)18)10-1-3-11(4-2-10)16(19)20/h1-4H,5-8H2,(H,17,18).
What are the key properties of 4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid?
4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 142762721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).