3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile

C16H21NO — CID 116923772

IUPAC3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile
SMILESCc1cc(C)c(C)c(C(=O)C(C#N)C(C)C)c1C
InChIInChI=1S/C16H21NO/c1-9(2)14(8-17)16(18)15-12(5)10(3)7-11(4)13(15)6/h7,9,14H,1-6H3
InChIKeyWRWOVRNFIIDQKU-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.90
Rot. Bonds3

About 3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile

3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile (PubChem CID 116923772) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile
PubChem CID116923772
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile
SMILESCc1cc(C)c(C)c(C(=O)C(C#N)C(C)C)c1C
InChIInChI=1S/C16H21NO/c1-9(2)14(8-17)16(18)15-12(5)10(3)7-11(4)13(15)6/h7,9,14H,1-6H3
InChIKeyWRWOVRNFIIDQKU-UHFFFAOYSA-N
XLogP3.90
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile?
The IUPAC name of 3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile (CID 116923772) is 3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile.
What is the SMILES notation for 3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile?
The canonical SMILES for 3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile is Cc1cc(C)c(C)c(C(=O)C(C#N)C(C)C)c1C.
What is the InChIKey of 3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile?
The InChIKey is WRWOVRNFIIDQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-9(2)14(8-17)16(18)15-12(5)10(3)7-11(4)13(15)6/h7,9,14H,1-6H3.
What are the key properties of 3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile?
3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile has a molecular weight of 243.35 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile is sourced from PubChem (CID 116923772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).