3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine

C10H16N2O — CID 117267002

IUPAC3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine
SMILESCC(C)N1CCC(/C=C\N=C=O)C1
InChIInChI=1S/C10H16N2O/c1-9(2)12-6-4-10(7-12)3-5-11-8-13/h3,5,9-10H,4,6-7H2,1-2H3/b5-3-
InChIKeyWHADAYAMYNZHQQ-HYXAFXHYSA-N
MW180.25 g/mol
LogP1.57
Rot. Bonds3

About 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine

3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine (PubChem CID 117267002) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine
PubChem CID117267002
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine
SMILESCC(C)N1CCC(/C=C\N=C=O)C1
InChIInChI=1S/C10H16N2O/c1-9(2)12-6-4-10(7-12)3-5-11-8-13/h3,5,9-10H,4,6-7H2,1-2H3/b5-3-
InChIKeyWHADAYAMYNZHQQ-HYXAFXHYSA-N
XLogP1.57
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine?
The IUPAC name of 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine (CID 117267002) is 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine.
What is the SMILES notation for 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine?
The canonical SMILES for 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine is CC(C)N1CCC(/C=C\N=C=O)C1.
What is the InChIKey of 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine?
The InChIKey is WHADAYAMYNZHQQ-HYXAFXHYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-9(2)12-6-4-10(7-12)3-5-11-8-13/h3,5,9-10H,4,6-7H2,1-2H3/b5-3-.
What are the key properties of 3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine?
3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine has a molecular weight of 180.25 g/mol, XLogP of 1.57, 3 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-propan-2-ylpyrrolidine is sourced from PubChem (CID 117267002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).