2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile

C11H9ClN4O — CID 168686133

IUPAC2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile
SMILESC=CC1CC(=O)N(c2nc(Cl)ncc2C#N)C1
InChIInChI=1S/C11H9ClN4O/c1-2-7-3-9(17)16(6-7)10-8(4-13)5-14-11(12)15-10/h2,5,7H,1,3,6H2
InChIKeyIRZVIWNLCYSQDA-UHFFFAOYSA-N
MW248.67 g/mol
LogP1.54
Rot. Bonds2

About 2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile

2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile (PubChem CID 168686133) has the molecular formula C11H9ClN4O and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile
PubChem CID168686133
Molecular FormulaC11H9ClN4O
Molecular Weight248.67 g/mol
Exact Mass248.05
IUPAC Name2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile
SMILESC=CC1CC(=O)N(c2nc(Cl)ncc2C#N)C1
InChIInChI=1S/C11H9ClN4O/c1-2-7-3-9(17)16(6-7)10-8(4-13)5-14-11(12)15-10/h2,5,7H,1,3,6H2
InChIKeyIRZVIWNLCYSQDA-UHFFFAOYSA-N
XLogP1.54
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-6-chloropyrazin-2-yl)-4-ethenylpyrrolidin-2-one
CID 168686615
3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168686308
1-(3-bromo-5-chloro-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686176
4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 168685791
7-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 168684799
1-(2,6-dichloro-4-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686355
1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509113
1-(5,6-diaminopyrimidin-4-yl)-4-ethenylpyrrolidin-2-one
CID 168686241
1-(6-chloro-3-nitro-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686131
4-ethenyl-1-pyrimidin-2-ylpyrrolidin-2-one
CID 168686694
[1-(5-cyano-2-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676055
5-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168686244

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile (CID 168686133) is 2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile is C=CC1CC(=O)N(c2nc(Cl)ncc2C#N)C1.
What is the InChIKey of 2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile?
The InChIKey is IRZVIWNLCYSQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O/c1-2-7-3-9(17)16(6-7)10-8(4-13)5-14-11(12)15-10/h2,5,7H,1,3,6H2.
What are the key properties of 2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile?
2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile has a molecular weight of 248.67 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 168686133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).