1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine

C9H14N2O — CID 117267001

IUPAC1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine
SMILESCCN1CCC(/C=C\N=C=O)C1
InChIInChI=1S/C9H14N2O/c1-2-11-6-4-9(7-11)3-5-10-8-12/h3,5,9H,2,4,6-7H2,1H3/b5-3-
InChIKeyUVARTJCDFQPVFG-HYXAFXHYSA-N
MW166.22 g/mol
LogP1.18
Rot. Bonds3

About 1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine

1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine (PubChem CID 117267001) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine.

Molecular Properties

Compound Name1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine
PubChem CID117267001
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine
SMILESCCN1CCC(/C=C\N=C=O)C1
InChIInChI=1S/C9H14N2O/c1-2-11-6-4-9(7-11)3-5-10-8-12/h3,5,9H,2,4,6-7H2,1H3/b5-3-
InChIKeyUVARTJCDFQPVFG-HYXAFXHYSA-N
XLogP1.18
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.18
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'}

Analyze 1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine?
The IUPAC name of 1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine (CID 117267001) is 1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine.
What is the SMILES notation for 1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine?
The canonical SMILES for 1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine is CCN1CCC(/C=C\N=C=O)C1.
What is the InChIKey of 1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine?
The InChIKey is UVARTJCDFQPVFG-HYXAFXHYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-11-6-4-9(7-11)3-5-10-8-12/h3,5,9H,2,4,6-7H2,1H3/b5-3-.
What are the key properties of 1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine?
1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine has a molecular weight of 166.22 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine is sourced from PubChem (CID 117267001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).