3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine

C9H14N2O — CID 117267013

IUPAC3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine
SMILESCN1CCC(C/C=C\N=C=O)C1
InChIInChI=1S/C9H14N2O/c1-11-6-4-9(7-11)3-2-5-10-8-12/h2,5,9H,3-4,6-7H2,1H3/b5-2-
InChIKeyQJEYNAGRONJWFI-DJWKRKHSSA-N
MW166.22 g/mol
LogP1.18
Rot. Bonds3

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

3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine (PubChem CID 117267013) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine
PubChem CID117267013
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine
SMILESCN1CCC(C/C=C\N=C=O)C1
InChIInChI=1S/C9H14N2O/c1-11-6-4-9(7-11)3-2-5-10-8-12/h2,5,9H,3-4,6-7H2,1H3/b5-2-
InChIKeyQJEYNAGRONJWFI-DJWKRKHSSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine?
The IUPAC name of 3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine (CID 117267013) is 3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine.
What is the SMILES notation for 3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine?
The canonical SMILES for 3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine is CN1CCC(C/C=C\N=C=O)C1.
What is the InChIKey of 3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine?
The InChIKey is QJEYNAGRONJWFI-DJWKRKHSSA-N. The full InChI is InChI=1S/C9H14N2O/c1-11-6-4-9(7-11)3-2-5-10-8-12/h2,5,9H,3-4,6-7H2,1H3/b5-2-.
What are the key properties of 3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine?
3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine 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 3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine is sourced from PubChem (CID 117267013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).