1-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile

C12H15N3O2 — CID 88745339

IUPAC1-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile
SMILESC=CC#N.C=CN1CCCC1=O.C=CN=C=O
InChIInChI=1S/C6H9NO.C3H3NO.C3H3N/c1-2-7-5-3-4-6(7)8;1-2-4-3-5;1-2-3-4/h2H,1,3-5H2;2H,1H2;2H,1H2
InChIKeyBHGFONHFACXOMG-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.91
Rot. Bonds2

About 1-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile

1-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile (PubChem CID 88745339) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile
PubChem CID88745339
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile
SMILESC=CC#N.C=CN1CCCC1=O.C=CN=C=O
InChIInChI=1S/C6H9NO.C3H3NO.C3H3N/c1-2-7-5-3-4-6(7)8;1-2-4-3-5;1-2-3-4/h2H,1,3-5H2;2H,1H2;2H,1H2
InChIKeyBHGFONHFACXOMG-UHFFFAOYSA-N
XLogP1.91
TPSA73.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile?
The IUPAC name of 1-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile (CID 88745339) is 1-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile is C=CC#N.C=CN1CCCC1=O.C=CN=C=O.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile?
The InChIKey is BHGFONHFACXOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO.C3H3NO.C3H3N/c1-2-7-5-3-4-6(7)8;1-2-4-3-5;1-2-3-4/h2H,1,3-5H2;2H,1H2;2H,1H2.
What are the key properties of 1-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile?
1-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile has a molecular weight of 233.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;isocyanatoethene;prop-2-enenitrile is sourced from PubChem (CID 88745339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).