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

C17H20N2O — CID 159825000

IUPAC1-ethenylpyrrolidin-2-one;prop-2-enenitrile;styrene
SMILESC=CC#N.C=CN1CCCC1=O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C6H9NO.C3H3N/c1-2-8-6-4-3-5-7-8;1-2-7-5-3-4-6(7)8;1-2-3-4/h2-7H,1H2;2H,1,3-5H2;2H,1H2
InChIKeyNMSJPNAGXFKIFD-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.78
Rot. Bonds2

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

1-ethenylpyrrolidin-2-one;prop-2-enenitrile;styrene (PubChem CID 159825000) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;prop-2-enenitrile;styrene.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;prop-2-enenitrile;styrene
PubChem CID159825000
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name1-ethenylpyrrolidin-2-one;prop-2-enenitrile;styrene
SMILESC=CC#N.C=CN1CCCC1=O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C6H9NO.C3H3N/c1-2-8-6-4-3-5-7-8;1-2-7-5-3-4-6(7)8;1-2-3-4/h2-7H,1H2;2H,1,3-5H2;2H,1H2
InChIKeyNMSJPNAGXFKIFD-UHFFFAOYSA-N
XLogP3.78
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.78
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;styrene?
The IUPAC name of 1-ethenylpyrrolidin-2-one;prop-2-enenitrile;styrene (CID 159825000) is 1-ethenylpyrrolidin-2-one;prop-2-enenitrile;styrene.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;prop-2-enenitrile;styrene?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;prop-2-enenitrile;styrene is C=CC#N.C=CN1CCCC1=O.C=Cc1ccccc1.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;prop-2-enenitrile;styrene?
The InChIKey is NMSJPNAGXFKIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C6H9NO.C3H3N/c1-2-8-6-4-3-5-7-8;1-2-7-5-3-4-6(7)8;1-2-3-4/h2-7H,1H2;2H,1,3-5H2;2H,1H2.
What are the key properties of 1-ethenylpyrrolidin-2-one;prop-2-enenitrile;styrene?
1-ethenylpyrrolidin-2-one;prop-2-enenitrile;styrene has a molecular weight of 268.36 g/mol, XLogP of 3.78, 2 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;styrene is sourced from PubChem (CID 159825000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).