4-isocyanato-4-phenylpiperidine

C12H14N2O — CID 20683927

IUPAC4-isocyanato-4-phenylpiperidine
SMILESO=C=NC1(c2ccccc2)CCNCC1
InChIInChI=1S/C12H14N2O/c15-10-14-12(6-8-13-9-7-12)11-4-2-1-3-5-11/h1-5,13H,6-9H2
InChIKeyJYQXKCBBFBMRTG-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.60
Rot. Bonds2

About 4-isocyanato-4-phenylpiperidine

4-isocyanato-4-phenylpiperidine (PubChem CID 20683927) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 4-isocyanato-4-phenylpiperidine.

Molecular Properties

Compound Name4-isocyanato-4-phenylpiperidine
PubChem CID20683927
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name4-isocyanato-4-phenylpiperidine
SMILESO=C=NC1(c2ccccc2)CCNCC1
InChIInChI=1S/C12H14N2O/c15-10-14-12(6-8-13-9-7-12)11-4-2-1-3-5-11/h1-5,13H,6-9H2
InChIKeyJYQXKCBBFBMRTG-UHFFFAOYSA-N
XLogP1.60
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-isocyanato-4-phenylpiperidine 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 4-isocyanato-4-phenylpiperidine?
The IUPAC name of 4-isocyanato-4-phenylpiperidine (CID 20683927) is 4-isocyanato-4-phenylpiperidine.
What is the SMILES notation for 4-isocyanato-4-phenylpiperidine?
The canonical SMILES for 4-isocyanato-4-phenylpiperidine is O=C=NC1(c2ccccc2)CCNCC1.
What is the InChIKey of 4-isocyanato-4-phenylpiperidine?
The InChIKey is JYQXKCBBFBMRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c15-10-14-12(6-8-13-9-7-12)11-4-2-1-3-5-11/h1-5,13H,6-9H2.
What are the key properties of 4-isocyanato-4-phenylpiperidine?
4-isocyanato-4-phenylpiperidine has a molecular weight of 202.26 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-4-phenylpiperidine is sourced from PubChem (CID 20683927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).