4-[(Z)-3-isocyanatoprop-1-enyl]piperidine

C9H14N2O — CID 117267343

IUPAC4-[(Z)-3-isocyanatoprop-1-enyl]piperidine
SMILESO=C=NC/C=C\C1CCNCC1
InChIInChI=1S/C9H14N2O/c12-8-11-5-1-2-9-3-6-10-7-4-9/h1-2,9-10H,3-7H2/b2-1-
InChIKeyDUJPZTGDWDRTLI-UPHRSURJSA-N
MW166.22 g/mol
LogP0.88
Rot. Bonds3

About 4-[(Z)-3-isocyanatoprop-1-enyl]piperidine

4-[(Z)-3-isocyanatoprop-1-enyl]piperidine (PubChem CID 117267343) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-[(Z)-3-isocyanatoprop-1-enyl]piperidine.

Molecular Properties

Compound Name4-[(Z)-3-isocyanatoprop-1-enyl]piperidine
PubChem CID117267343
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name4-[(Z)-3-isocyanatoprop-1-enyl]piperidine
SMILESO=C=NC/C=C\C1CCNCC1
InChIInChI=1S/C9H14N2O/c12-8-11-5-1-2-9-3-6-10-7-4-9/h1-2,9-10H,3-7H2/b2-1-
InChIKeyDUJPZTGDWDRTLI-UPHRSURJSA-N
XLogP0.88
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.88
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-isocyanatoprop-1-enyl]piperidine?
The IUPAC name of 4-[(Z)-3-isocyanatoprop-1-enyl]piperidine (CID 117267343) is 4-[(Z)-3-isocyanatoprop-1-enyl]piperidine.
What is the SMILES notation for 4-[(Z)-3-isocyanatoprop-1-enyl]piperidine?
The canonical SMILES for 4-[(Z)-3-isocyanatoprop-1-enyl]piperidine is O=C=NC/C=C\C1CCNCC1.
What is the InChIKey of 4-[(Z)-3-isocyanatoprop-1-enyl]piperidine?
The InChIKey is DUJPZTGDWDRTLI-UPHRSURJSA-N. The full InChI is InChI=1S/C9H14N2O/c12-8-11-5-1-2-9-3-6-10-7-4-9/h1-2,9-10H,3-7H2/b2-1-.
What are the key properties of 4-[(Z)-3-isocyanatoprop-1-enyl]piperidine?
4-[(Z)-3-isocyanatoprop-1-enyl]piperidine has a molecular weight of 166.22 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-isocyanatoprop-1-enyl]piperidine is sourced from PubChem (CID 117267343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).