1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid

C14H15N3O4 — CID 84756724

IUPAC1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid
SMILESN#CC(c1cccc([N+](=O)[O-])c1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H15N3O4/c15-9-13(11-2-1-3-12(8-11)17(20)21)16-6-4-10(5-7-16)14(18)19/h1-3,8,10,13H,4-7H2,(H,18,19)
InChIKeyKEDVZGLSUVVHEI-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.96
Rot. Bonds4

About 1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid

1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 84756724) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID84756724
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid
SMILESN#CC(c1cccc([N+](=O)[O-])c1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H15N3O4/c15-9-13(11-2-1-3-12(8-11)17(20)21)16-6-4-10(5-7-16)14(18)19/h1-3,8,10,13H,4-7H2,(H,18,19)
InChIKeyKEDVZGLSUVVHEI-UHFFFAOYSA-N
XLogP1.96
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
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

2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
CID 84756567
2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
CID 84757733
1-[cyano(pyridin-4-yl)methyl]piperidine-4-carboxylic acid
CID 82020132
2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
CID 84756925
2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
CID 84747846
1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid
CID 106591979
2-cyclopentyl-2-(3-nitrophenyl)acetonitrile
CID 103193927
1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 82136214
ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate
CID 84756737
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
(2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 671410
1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
CID 34364427

Frequently Asked Questions

What is the IUPAC name of 1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid (CID 84756724) is 1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid is N#CC(c1cccc([N+](=O)[O-])c1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is KEDVZGLSUVVHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c15-9-13(11-2-1-3-12(8-11)17(20)21)16-6-4-10(5-7-16)14(18)19/h1-3,8,10,13H,4-7H2,(H,18,19).
What are the key properties of 1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid?
1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 84756724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).