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

C11H18N2O — CID 117267029

IUPAC3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine
SMILESCC(C)N1CCCC(/C=C\N=C=O)C1
InChIInChI=1S/C11H18N2O/c1-10(2)13-7-3-4-11(8-13)5-6-12-9-14/h5-6,10-11H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyJXVCSOIZHOLTKR-WAYWQWQTSA-N
MW194.28 g/mol
LogP1.96
Rot. Bonds3

About 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine

3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine (PubChem CID 117267029) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine
PubChem CID117267029
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine
SMILESCC(C)N1CCCC(/C=C\N=C=O)C1
InChIInChI=1S/C11H18N2O/c1-10(2)13-7-3-4-11(8-13)5-6-12-9-14/h5-6,10-11H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyJXVCSOIZHOLTKR-WAYWQWQTSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine?
The IUPAC name of 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine (CID 117267029) is 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine.
What is the SMILES notation for 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine?
The canonical SMILES for 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine is CC(C)N1CCCC(/C=C\N=C=O)C1.
What is the InChIKey of 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine?
The InChIKey is JXVCSOIZHOLTKR-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H18N2O/c1-10(2)13-7-3-4-11(8-13)5-6-12-9-14/h5-6,10-11H,3-4,7-8H2,1-2H3/b6-5-.
What are the key properties of 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine?
3-[(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 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine is sourced from PubChem (CID 117267029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).