3-[(Z)-4-isocyanatobut-2-enyl]piperidine

C10H16N2O — CID 117267762

IUPAC3-[(Z)-4-isocyanatobut-2-enyl]piperidine
SMILESO=C=NC/C=C\CC1CCCNC1
InChIInChI=1S/C10H16N2O/c13-9-12-6-2-1-4-10-5-3-7-11-8-10/h1-2,10-11H,3-8H2/b2-1-
InChIKeyHFJARICOBDXDRF-UPHRSURJSA-N
MW180.25 g/mol
LogP1.27
Rot. Bonds4

About 3-[(Z)-4-isocyanatobut-2-enyl]piperidine

3-[(Z)-4-isocyanatobut-2-enyl]piperidine (PubChem CID 117267762) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-[(Z)-4-isocyanatobut-2-enyl]piperidine.

Molecular Properties

Compound Name3-[(Z)-4-isocyanatobut-2-enyl]piperidine
PubChem CID117267762
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-[(Z)-4-isocyanatobut-2-enyl]piperidine
SMILESO=C=NC/C=C\CC1CCCNC1
InChIInChI=1S/C10H16N2O/c13-9-12-6-2-1-4-10-5-3-7-11-8-10/h1-2,10-11H,3-8H2/b2-1-
InChIKeyHFJARICOBDXDRF-UPHRSURJSA-N
XLogP1.27
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.27
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 3-[(Z)-4-isocyanatobut-2-enyl]piperidine?
The IUPAC name of 3-[(Z)-4-isocyanatobut-2-enyl]piperidine (CID 117267762) is 3-[(Z)-4-isocyanatobut-2-enyl]piperidine.
What is the SMILES notation for 3-[(Z)-4-isocyanatobut-2-enyl]piperidine?
The canonical SMILES for 3-[(Z)-4-isocyanatobut-2-enyl]piperidine is O=C=NC/C=C\CC1CCCNC1.
What is the InChIKey of 3-[(Z)-4-isocyanatobut-2-enyl]piperidine?
The InChIKey is HFJARICOBDXDRF-UPHRSURJSA-N. The full InChI is InChI=1S/C10H16N2O/c13-9-12-6-2-1-4-10-5-3-7-11-8-10/h1-2,10-11H,3-8H2/b2-1-.
What are the key properties of 3-[(Z)-4-isocyanatobut-2-enyl]piperidine?
3-[(Z)-4-isocyanatobut-2-enyl]piperidine has a molecular weight of 180.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4-isocyanatobut-2-enyl]piperidine is sourced from PubChem (CID 117267762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).