1-ethyl-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine

C10H16N2O — CID 117267014

IUPAC1-ethyl-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine
SMILESCCN1CCC(C/C=C\N=C=O)C1
InChIInChI=1S/C10H16N2O/c1-2-12-7-5-10(8-12)4-3-6-11-9-13/h3,6,10H,2,4-5,7-8H2,1H3/b6-3-
InChIKeyKELAMPQJEOCDOO-UTCJRWHESA-N
MW180.25 g/mol
LogP1.57
Rot. Bonds4

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

1-ethyl-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine (PubChem CID 117267014) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-ethyl-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine.

Molecular Properties

Compound Name1-ethyl-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine
PubChem CID117267014
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-ethyl-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine
SMILESCCN1CCC(C/C=C\N=C=O)C1
InChIInChI=1S/C10H16N2O/c1-2-12-7-5-10(8-12)4-3-6-11-9-13/h3,6,10H,2,4-5,7-8H2,1H3/b6-3-
InChIKeyKELAMPQJEOCDOO-UTCJRWHESA-N
XLogP1.57
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine?
The IUPAC name of 1-ethyl-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine (CID 117267014) is 1-ethyl-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine.
What is the SMILES notation for 1-ethyl-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine?
The canonical SMILES for 1-ethyl-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine is CCN1CCC(C/C=C\N=C=O)C1.
What is the InChIKey of 1-ethyl-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine?
The InChIKey is KELAMPQJEOCDOO-UTCJRWHESA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-12-7-5-10(8-12)4-3-6-11-9-13/h3,6,10H,2,4-5,7-8H2,1H3/b6-3-.
What are the key properties of 1-ethyl-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine?
1-ethyl-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine has a molecular weight of 180.25 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine is sourced from PubChem (CID 117267014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).