2-(2,4-dimethoxy-6-methylphenyl)acetonitrile

C11H13NO2 — CID 42638625

IUPAC2-(2,4-dimethoxy-6-methylphenyl)acetonitrile
SMILESCOc1cc(C)c(CC#N)c(OC)c1
InChIInChI=1S/C11H13NO2/c1-8-6-9(13-2)7-11(14-3)10(8)4-5-12/h6-7H,4H2,1-3H3
InChIKeyZKZNMINPUHEYRH-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.08
Rot. Bonds3

About 2-(2,4-dimethoxy-6-methylphenyl)acetonitrile

2-(2,4-dimethoxy-6-methylphenyl)acetonitrile (PubChem CID 42638625) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(2,4-dimethoxy-6-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2,4-dimethoxy-6-methylphenyl)acetonitrile
PubChem CID42638625
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-(2,4-dimethoxy-6-methylphenyl)acetonitrile
SMILESCOc1cc(C)c(CC#N)c(OC)c1
InChIInChI=1S/C11H13NO2/c1-8-6-9(13-2)7-11(14-3)10(8)4-5-12/h6-7H,4H2,1-3H3
InChIKeyZKZNMINPUHEYRH-UHFFFAOYSA-N
XLogP2.08
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxy-6-methylphenyl)acetonitrile?
The IUPAC name of 2-(2,4-dimethoxy-6-methylphenyl)acetonitrile (CID 42638625) is 2-(2,4-dimethoxy-6-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(2,4-dimethoxy-6-methylphenyl)acetonitrile?
The canonical SMILES for 2-(2,4-dimethoxy-6-methylphenyl)acetonitrile is COc1cc(C)c(CC#N)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxy-6-methylphenyl)acetonitrile?
The InChIKey is ZKZNMINPUHEYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8-6-9(13-2)7-11(14-3)10(8)4-5-12/h6-7H,4H2,1-3H3.
What are the key properties of 2-(2,4-dimethoxy-6-methylphenyl)acetonitrile?
2-(2,4-dimethoxy-6-methylphenyl)acetonitrile has a molecular weight of 191.23 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxy-6-methylphenyl)acetonitrile is sourced from PubChem (CID 42638625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).