3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile

C14H11N3O — CID 135767237

IUPAC3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile
SMILESCc1cc(=O)[nH]c(/C=C/c2cccc(C#N)c2)n1
InChIInChI=1S/C14H11N3O/c1-10-7-14(18)17-13(16-10)6-5-11-3-2-4-12(8-11)9-15/h2-8H,1H3,(H,16,17,18)/b6-5+
InChIKeyNJOXLWMAEZOGGN-AATRIKPKSA-N
MW237.26 g/mol
LogP2.12
Rot. Bonds2

About 3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile

3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile (PubChem CID 135767237) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile
PubChem CID135767237
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Name3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile
SMILESCc1cc(=O)[nH]c(/C=C/c2cccc(C#N)c2)n1
InChIInChI=1S/C14H11N3O/c1-10-7-14(18)17-13(16-10)6-5-11-3-2-4-12(8-11)9-15/h2-8H,1H3,(H,16,17,18)/b6-5+
InChIKeyNJOXLWMAEZOGGN-AATRIKPKSA-N
XLogP2.12
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile?
The IUPAC name of 3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile (CID 135767237) is 3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile.
What is the SMILES notation for 3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile?
The canonical SMILES for 3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile is Cc1cc(=O)[nH]c(/C=C/c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile?
The InChIKey is NJOXLWMAEZOGGN-AATRIKPKSA-N. The full InChI is InChI=1S/C14H11N3O/c1-10-7-14(18)17-13(16-10)6-5-11-3-2-4-12(8-11)9-15/h2-8H,1H3,(H,16,17,18)/b6-5+.
What are the key properties of 3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile?
3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile has a molecular weight of 237.26 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile is sourced from PubChem (CID 135767237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).