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

C12H20N2O — CID 117267603

IUPAC2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine
SMILESCC(C)N1CCCCC1/C=C\CN=C=O
InChIInChI=1S/C12H20N2O/c1-11(2)14-9-4-3-6-12(14)7-5-8-13-10-15/h5,7,11-12H,3-4,6,8-9H2,1-2H3/b7-5-
InChIKeyPKDZTFXQDPTHOF-ALCCZGGFSA-N
MW208.31 g/mol
LogP2.14
Rot. Bonds4

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

2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine (PubChem CID 117267603) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine
PubChem CID117267603
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine
SMILESCC(C)N1CCCCC1/C=C\CN=C=O
InChIInChI=1S/C12H20N2O/c1-11(2)14-9-4-3-6-12(14)7-5-8-13-10-15/h5,7,11-12H,3-4,6,8-9H2,1-2H3/b7-5-
InChIKeyPKDZTFXQDPTHOF-ALCCZGGFSA-N
XLogP2.14
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 ≤ 52.14
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine?
The IUPAC name of 2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine (CID 117267603) is 2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine.
What is the SMILES notation for 2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine?
The canonical SMILES for 2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine is CC(C)N1CCCCC1/C=C\CN=C=O.
What is the InChIKey of 2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine?
The InChIKey is PKDZTFXQDPTHOF-ALCCZGGFSA-N. The full InChI is InChI=1S/C12H20N2O/c1-11(2)14-9-4-3-6-12(14)7-5-8-13-10-15/h5,7,11-12H,3-4,6,8-9H2,1-2H3/b7-5-.
What are the key properties of 2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine?
2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine has a molecular weight of 208.31 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine is sourced from PubChem (CID 117267603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).