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

C9H14N2O — CID 117267034

IUPAC1-ethyl-2-[(Z)-2-isocyanatoethenyl]pyrrolidine
SMILESCCN1CCCC1/C=C\N=C=O
InChIInChI=1S/C9H14N2O/c1-2-11-7-3-4-9(11)5-6-10-8-12/h5-6,9H,2-4,7H2,1H3/b6-5-
InChIKeyVBEXABURJCMQHF-WAYWQWQTSA-N
MW166.22 g/mol
LogP1.32
Rot. Bonds3

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

1-ethyl-2-[(Z)-2-isocyanatoethenyl]pyrrolidine (PubChem CID 117267034) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-ethyl-2-[(Z)-2-isocyanatoethenyl]pyrrolidine.

Molecular Properties

Compound Name1-ethyl-2-[(Z)-2-isocyanatoethenyl]pyrrolidine
PubChem CID117267034
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-ethyl-2-[(Z)-2-isocyanatoethenyl]pyrrolidine
SMILESCCN1CCCC1/C=C\N=C=O
InChIInChI=1S/C9H14N2O/c1-2-11-7-3-4-9(11)5-6-10-8-12/h5-6,9H,2-4,7H2,1H3/b6-5-
InChIKeyVBEXABURJCMQHF-WAYWQWQTSA-N
XLogP1.32
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 ≤ 51.32
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-2-[(Z)-2-isocyanatoethenyl]pyrrolidine?
The IUPAC name of 1-ethyl-2-[(Z)-2-isocyanatoethenyl]pyrrolidine (CID 117267034) is 1-ethyl-2-[(Z)-2-isocyanatoethenyl]pyrrolidine.
What is the SMILES notation for 1-ethyl-2-[(Z)-2-isocyanatoethenyl]pyrrolidine?
The canonical SMILES for 1-ethyl-2-[(Z)-2-isocyanatoethenyl]pyrrolidine is CCN1CCCC1/C=C\N=C=O.
What is the InChIKey of 1-ethyl-2-[(Z)-2-isocyanatoethenyl]pyrrolidine?
The InChIKey is VBEXABURJCMQHF-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-11-7-3-4-9(11)5-6-10-8-12/h5-6,9H,2-4,7H2,1H3/b6-5-.
What are the key properties of 1-ethyl-2-[(Z)-2-isocyanatoethenyl]pyrrolidine?
1-ethyl-2-[(Z)-2-isocyanatoethenyl]pyrrolidine has a molecular weight of 166.22 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(Z)-2-isocyanatoethenyl]pyrrolidine is sourced from PubChem (CID 117267034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).