(2S)-1-(4-nitroanilino)piperidine-2-carbonitrile

C12H14N4O2 — CID 15939044

IUPAC(2S)-1-(4-nitroanilino)piperidine-2-carbonitrile
SMILESN#C[C@@H]1CCCCN1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O2/c13-9-12-3-1-2-8-15(12)14-10-4-6-11(7-5-10)16(17)18/h4-7,12,14H,1-3,8H2/t12-/m0/s1
InChIKeyIVBQATRMOURKCA-LBPRGKRZSA-N
MW246.27 g/mol
LogP2.30
Rot. Bonds3

About (2S)-1-(4-nitroanilino)piperidine-2-carbonitrile

(2S)-1-(4-nitroanilino)piperidine-2-carbonitrile (PubChem CID 15939044) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is (2S)-1-(4-nitroanilino)piperidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-(4-nitroanilino)piperidine-2-carbonitrile
PubChem CID15939044
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name(2S)-1-(4-nitroanilino)piperidine-2-carbonitrile
SMILESN#C[C@@H]1CCCCN1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O2/c13-9-12-3-1-2-8-15(12)14-10-4-6-11(7-5-10)16(17)18/h4-7,12,14H,1-3,8H2/t12-/m0/s1
InChIKeyIVBQATRMOURKCA-LBPRGKRZSA-N
XLogP2.30
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.30
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'}

Analyze (2S)-1-(4-nitroanilino)piperidine-2-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-nitroanilino)piperidine-2-carbonitrile?
The IUPAC name of (2S)-1-(4-nitroanilino)piperidine-2-carbonitrile (CID 15939044) is (2S)-1-(4-nitroanilino)piperidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-(4-nitroanilino)piperidine-2-carbonitrile?
The canonical SMILES for (2S)-1-(4-nitroanilino)piperidine-2-carbonitrile is N#C[C@@H]1CCCCN1Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-(4-nitroanilino)piperidine-2-carbonitrile?
The InChIKey is IVBQATRMOURKCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-9-12-3-1-2-8-15(12)14-10-4-6-11(7-5-10)16(17)18/h4-7,12,14H,1-3,8H2/t12-/m0/s1.
What are the key properties of (2S)-1-(4-nitroanilino)piperidine-2-carbonitrile?
(2S)-1-(4-nitroanilino)piperidine-2-carbonitrile has a molecular weight of 246.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-nitroanilino)piperidine-2-carbonitrile is sourced from PubChem (CID 15939044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).