2-[2-(3-methylphenyl)acetyl]propanedinitrile

C12H10N2O — CID 123474618

IUPAC2-[2-(3-methylphenyl)acetyl]propanedinitrile
SMILESCc1cccc(CC(=O)C(C#N)C#N)c1
InChIInChI=1S/C12H10N2O/c1-9-3-2-4-10(5-9)6-12(15)11(7-13)8-14/h2-5,11H,6H2,1H3
InChIKeyHNOZLSZOHGBFDR-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.77
Rot. Bonds3

About 2-[2-(3-methylphenyl)acetyl]propanedinitrile

2-[2-(3-methylphenyl)acetyl]propanedinitrile (PubChem CID 123474618) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)acetyl]propanedinitrile.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)acetyl]propanedinitrile
PubChem CID123474618
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name2-[2-(3-methylphenyl)acetyl]propanedinitrile
SMILESCc1cccc(CC(=O)C(C#N)C#N)c1
InChIInChI=1S/C12H10N2O/c1-9-3-2-4-10(5-9)6-12(15)11(7-13)8-14/h2-5,11H,6H2,1H3
InChIKeyHNOZLSZOHGBFDR-UHFFFAOYSA-N
XLogP1.77
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(3-methylphenyl)pentan-2-one
CID 62388886
3-methoxy-1-(3-methylphenyl)butan-2-one
CID 79616168
N-(1-cyanobutyl)-2-(3-methylphenyl)acetamide
CID 55067567
1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one
CID 129106791
azanium 2-(3-methylphenyl)acetate
CID 141323779
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate
CID 66337976
2-cyano-3-(3-methylphenyl)-N-phenylpropanamide
CID 82122389
N-benzylsulfanyl-2-(3-methylphenyl)acetamide
CID 163705026
2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 82120552
2-cyano-N-[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]acetamide
CID 108922788
4-amino-1-(3-methylphenyl)pentan-2-one
CID 116555932

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)acetyl]propanedinitrile?
The IUPAC name of 2-[2-(3-methylphenyl)acetyl]propanedinitrile (CID 123474618) is 2-[2-(3-methylphenyl)acetyl]propanedinitrile.
What is the SMILES notation for 2-[2-(3-methylphenyl)acetyl]propanedinitrile?
The canonical SMILES for 2-[2-(3-methylphenyl)acetyl]propanedinitrile is Cc1cccc(CC(=O)C(C#N)C#N)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)acetyl]propanedinitrile?
The InChIKey is HNOZLSZOHGBFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-9-3-2-4-10(5-9)6-12(15)11(7-13)8-14/h2-5,11H,6H2,1H3.
What are the key properties of 2-[2-(3-methylphenyl)acetyl]propanedinitrile?
2-[2-(3-methylphenyl)acetyl]propanedinitrile has a molecular weight of 198.22 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)acetyl]propanedinitrile is sourced from PubChem (CID 123474618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).