2-(2,4,6-trimethylphenyl)acetonitrile

C11H13N — CID 520698

IUPAC2-(2,4,6-trimethylphenyl)acetonitrile
SMILESCc1cc(C)c(CC#N)c(C)c1
InChIInChI=1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3
InChIKeySDKQOGSGNPGPRN-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.68
Rot. Bonds1

About 2-(2,4,6-trimethylphenyl)acetonitrile

2-(2,4,6-trimethylphenyl)acetonitrile (PubChem CID 520698) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-(2,4,6-trimethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2,4,6-trimethylphenyl)acetonitrile
PubChem CID520698
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name2-(2,4,6-trimethylphenyl)acetonitrile
SMILESCc1cc(C)c(CC#N)c(C)c1
InChIInChI=1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3
InChIKeySDKQOGSGNPGPRN-UHFFFAOYSA-N
XLogP2.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,4-Trimethylbenzene
CID 7247
1,2,3-Trimethylbenzene
CID 10686
1,2,3,4-Tetramethylbenzene
CID 10263
1,2,3,5-Tetramethylbenzene
CID 10695
Phthalonitrile
CID 7042
Benzenepropanenitrile
CID 12581
3-Tolunitrile
CID 12104
1,2-Dimethyl-4-ethylbenzene
CID 13629
Durene
CID 7269
p-Tolunitrile
CID 7724
2-Methylbenzonitrile
CID 10721
4-Isopropylbenzonitrile
CID 26289

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethylphenyl)acetonitrile?
The IUPAC name of 2-(2,4,6-trimethylphenyl)acetonitrile (CID 520698) is 2-(2,4,6-trimethylphenyl)acetonitrile.
What is the SMILES notation for 2-(2,4,6-trimethylphenyl)acetonitrile?
The canonical SMILES for 2-(2,4,6-trimethylphenyl)acetonitrile is Cc1cc(C)c(CC#N)c(C)c1.
What is the InChIKey of 2-(2,4,6-trimethylphenyl)acetonitrile?
The InChIKey is SDKQOGSGNPGPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3.
What are the key properties of 2-(2,4,6-trimethylphenyl)acetonitrile?
2-(2,4,6-trimethylphenyl)acetonitrile has a molecular weight of 159.23 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethylphenyl)acetonitrile is sourced from PubChem (CID 520698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).