1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine

C10H16N2O — CID 117267007

IUPAC1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine
SMILESCCN1CCC(/C=C\N=C=O)CC1
InChIInChI=1S/C10H16N2O/c1-2-12-7-4-10(5-8-12)3-6-11-9-13/h3,6,10H,2,4-5,7-8H2,1H3/b6-3-
InChIKeyQAROLTQZGDVURJ-UTCJRWHESA-N
MW180.25 g/mol
LogP1.57
Rot. Bonds3

About 1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine

1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine (PubChem CID 117267007) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine.

Molecular Properties

Compound Name1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine
PubChem CID117267007
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine
SMILESCCN1CCC(/C=C\N=C=O)CC1
InChIInChI=1S/C10H16N2O/c1-2-12-7-4-10(5-8-12)3-6-11-9-13/h3,6,10H,2,4-5,7-8H2,1H3/b6-3-
InChIKeyQAROLTQZGDVURJ-UTCJRWHESA-N
XLogP1.57
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.57
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 1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine?
The IUPAC name of 1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine (CID 117267007) is 1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine.
What is the SMILES notation for 1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine?
The canonical SMILES for 1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine is CCN1CCC(/C=C\N=C=O)CC1.
What is the InChIKey of 1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine?
The InChIKey is QAROLTQZGDVURJ-UTCJRWHESA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-12-7-4-10(5-8-12)3-6-11-9-13/h3,6,10H,2,4-5,7-8H2,1H3/b6-3-.
What are the key properties of 1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine?
1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine has a molecular weight of 180.25 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine is sourced from PubChem (CID 117267007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).