4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine

C12H20N2O — CID 117267022

IUPAC4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(C/C=C\N=C=O)CC1
InChIInChI=1S/C12H20N2O/c1-11(2)14-8-5-12(6-9-14)4-3-7-13-10-15/h3,7,11-12H,4-6,8-9H2,1-2H3/b7-3-
InChIKeyHEJOSPBAVMCEPS-CLTKARDFSA-N
MW208.31 g/mol
LogP2.35
Rot. Bonds4

About 4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine

4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine (PubChem CID 117267022) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine
PubChem CID117267022
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(C/C=C\N=C=O)CC1
InChIInChI=1S/C12H20N2O/c1-11(2)14-8-5-12(6-9-14)4-3-7-13-10-15/h3,7,11-12H,4-6,8-9H2,1-2H3/b7-3-
InChIKeyHEJOSPBAVMCEPS-CLTKARDFSA-N
XLogP2.35
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine?
The IUPAC name of 4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine (CID 117267022) is 4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine.
What is the SMILES notation for 4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine?
The canonical SMILES for 4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine is CC(C)N1CCC(C/C=C\N=C=O)CC1.
What is the InChIKey of 4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine?
The InChIKey is HEJOSPBAVMCEPS-CLTKARDFSA-N. The full InChI is InChI=1S/C12H20N2O/c1-11(2)14-8-5-12(6-9-14)4-3-7-13-10-15/h3,7,11-12H,4-6,8-9H2,1-2H3/b7-3-.
What are the key properties of 4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine?
4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine has a molecular weight of 208.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine is sourced from PubChem (CID 117267022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).