3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile

C18H17NO — CID 24726384

IUPAC3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile
SMILESCc1cccc(C)c1CCC(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H17NO/c1-13-5-3-6-14(2)17(13)9-10-18(20)16-8-4-7-15(11-16)12-19/h3-8,11H,9-10H2,1-2H3
InChIKeyLHYHAEJLYSHVDI-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.99
Rot. Bonds4

About 3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile

3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile (PubChem CID 24726384) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile
PubChem CID24726384
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile
SMILESCc1cccc(C)c1CCC(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H17NO/c1-13-5-3-6-14(2)17(13)9-10-18(20)16-8-4-7-15(11-16)12-19/h3-8,11H,9-10H2,1-2H3
InChIKeyLHYHAEJLYSHVDI-UHFFFAOYSA-N
XLogP3.99
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(2-methylphenyl)propanoyl]benzonitrile
CID 24725616
3-[3-(4-methylphenyl)propanoyl]benzonitrile
CID 24725720
3-(4-oxopentanoyl)benzonitrile
CID 43608274
3-(3-aminopropanoyl)benzonitrile
CID 117277123
3-(3-bromopropanoyl)benzonitrile
CID 91338411
3-(2-cyanoacetyl)benzonitrile
CID 23423882
3-(4-cyanobutanoyl)benzonitrile
CID 24723832
3-(3-methylbutanoyl)benzonitrile
CID 58853951
3-(7-chloroheptanoyl)benzonitrile
CID 24726806
3-(3-oxopentanoyl)benzonitrile
CID 63990730
methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate
CID 63990922
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile?
The IUPAC name of 3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile (CID 24726384) is 3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile.
What is the SMILES notation for 3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile?
The canonical SMILES for 3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile is Cc1cccc(C)c1CCC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile?
The InChIKey is LHYHAEJLYSHVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO/c1-13-5-3-6-14(2)17(13)9-10-18(20)16-8-4-7-15(11-16)12-19/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile?
3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile has a molecular weight of 263.34 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile is sourced from PubChem (CID 24726384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).