4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine

C11H18N2O — CID 117267008

IUPAC4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(/C=C\N=C=O)CC1
InChIInChI=1S/C11H18N2O/c1-10(2)13-7-4-11(5-8-13)3-6-12-9-14/h3,6,10-11H,4-5,7-8H2,1-2H3/b6-3-
InChIKeyJTKGOPOPIOVXPU-UTCJRWHESA-N
MW194.28 g/mol
LogP1.96
Rot. Bonds3

About 4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine

4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine (PubChem CID 117267008) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine
PubChem CID117267008
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(/C=C\N=C=O)CC1
InChIInChI=1S/C11H18N2O/c1-10(2)13-7-4-11(5-8-13)3-6-12-9-14/h3,6,10-11H,4-5,7-8H2,1-2H3/b6-3-
InChIKeyJTKGOPOPIOVXPU-UTCJRWHESA-N
XLogP1.96
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine 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-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine?
The IUPAC name of 4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine (CID 117267008) is 4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine.
What is the SMILES notation for 4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine?
The canonical SMILES for 4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine is CC(C)N1CCC(/C=C\N=C=O)CC1.
What is the InChIKey of 4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine?
The InChIKey is JTKGOPOPIOVXPU-UTCJRWHESA-N. The full InChI is InChI=1S/C11H18N2O/c1-10(2)13-7-4-11(5-8-13)3-6-12-9-14/h3,6,10-11H,4-5,7-8H2,1-2H3/b6-3-.
What are the key properties of 4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine?
4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine has a molecular weight of 194.28 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine is sourced from PubChem (CID 117267008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).