1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine

C11H18N2O — CID 117267392

IUPAC1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine
SMILESCCN1CCC(C/C=C\CN=C=O)C1
InChIInChI=1S/C11H18N2O/c1-2-13-8-6-11(9-13)5-3-4-7-12-10-14/h3-4,11H,2,5-9H2,1H3/b4-3-
InChIKeyNZCLBXVROKHKIE-ARJAWSKDSA-N
MW194.28 g/mol
LogP1.61
Rot. Bonds5

About 1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine

1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine (PubChem CID 117267392) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine.

Molecular Properties

Compound Name1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine
PubChem CID117267392
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine
SMILESCCN1CCC(C/C=C\CN=C=O)C1
InChIInChI=1S/C11H18N2O/c1-2-13-8-6-11(9-13)5-3-4-7-12-10-14/h3-4,11H,2,5-9H2,1H3/b4-3-
InChIKeyNZCLBXVROKHKIE-ARJAWSKDSA-N
XLogP1.61
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.61
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 1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine?
The IUPAC name of 1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine (CID 117267392) is 1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine.
What is the SMILES notation for 1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine?
The canonical SMILES for 1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine is CCN1CCC(C/C=C\CN=C=O)C1.
What is the InChIKey of 1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine?
The InChIKey is NZCLBXVROKHKIE-ARJAWSKDSA-N. The full InChI is InChI=1S/C11H18N2O/c1-2-13-8-6-11(9-13)5-3-4-7-12-10-14/h3-4,11H,2,5-9H2,1H3/b4-3-.
What are the key properties of 1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine?
1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine has a molecular weight of 194.28 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(Z)-4-isocyanatobut-2-enyl]pyrrolidine is sourced from PubChem (CID 117267392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).