3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine

C8H12N2O — CID 117267000

IUPAC3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine
SMILESCN1CCC(/C=C\N=C=O)C1
InChIInChI=1S/C8H12N2O/c1-10-5-3-8(6-10)2-4-9-7-11/h2,4,8H,3,5-6H2,1H3/b4-2-
InChIKeyFCBKGLCEQUYOON-RQOWECAXSA-N
MW152.20 g/mol
LogP0.79
Rot. Bonds2

About 3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine

3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine (PubChem CID 117267000) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine
PubChem CID117267000
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine
SMILESCN1CCC(/C=C\N=C=O)C1
InChIInChI=1S/C8H12N2O/c1-10-5-3-8(6-10)2-4-9-7-11/h2,4,8H,3,5-6H2,1H3/b4-2-
InChIKeyFCBKGLCEQUYOON-RQOWECAXSA-N
XLogP0.79
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.79
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)-2-isocyanatoethenyl]-1-methylpyrrolidine?
The IUPAC name of 3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine (CID 117267000) is 3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine.
What is the SMILES notation for 3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine?
The canonical SMILES for 3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine is CN1CCC(/C=C\N=C=O)C1.
What is the InChIKey of 3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine?
The InChIKey is FCBKGLCEQUYOON-RQOWECAXSA-N. The full InChI is InChI=1S/C8H12N2O/c1-10-5-3-8(6-10)2-4-9-7-11/h2,4,8H,3,5-6H2,1H3/b4-2-.
What are the key properties of 3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine?
3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine has a molecular weight of 152.20 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine is sourced from PubChem (CID 117267000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).