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

C9H12N2O — CID 20525303

IUPAC1-ethenylpyrrolidin-2-one;prop-2-enenitrile
SMILESC=CC#N.C=CN1CCCC1=O
InChIInChI=1S/C6H9NO.C3H3N/c1-2-7-5-3-4-6(7)8;1-2-3-4/h2H,1,3-5H2;2H,1H2
InChIKeyQMFAFDNDZNWVLK-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.45
Rot. Bonds1

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

1-ethenylpyrrolidin-2-one;prop-2-enenitrile (PubChem CID 20525303) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;prop-2-enenitrile.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;prop-2-enenitrile
PubChem CID20525303
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-ethenylpyrrolidin-2-one;prop-2-enenitrile
SMILESC=CC#N.C=CN1CCCC1=O
InChIInChI=1S/C6H9NO.C3H3N/c1-2-7-5-3-4-6(7)8;1-2-3-4/h2H,1,3-5H2;2H,1H2
InChIKeyQMFAFDNDZNWVLK-UHFFFAOYSA-N
XLogP1.45
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenylpyrrolidin-2-one;prop-2-enenitrile?
The IUPAC name of 1-ethenylpyrrolidin-2-one;prop-2-enenitrile (CID 20525303) is 1-ethenylpyrrolidin-2-one;prop-2-enenitrile.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;prop-2-enenitrile?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;prop-2-enenitrile is C=CC#N.C=CN1CCCC1=O.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;prop-2-enenitrile?
The InChIKey is QMFAFDNDZNWVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO.C3H3N/c1-2-7-5-3-4-6(7)8;1-2-3-4/h2H,1,3-5H2;2H,1H2.
What are the key properties of 1-ethenylpyrrolidin-2-one;prop-2-enenitrile?
1-ethenylpyrrolidin-2-one;prop-2-enenitrile has a molecular weight of 164.21 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;prop-2-enenitrile is sourced from PubChem (CID 20525303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).