2-(4-methoxy-3,5-dimethylphenyl)acetonitrile

C11H13NO — CID 45091198

IUPAC2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
SMILESCOc1c(C)cc(CC#N)cc1C
InChIInChI=1S/C11H13NO/c1-8-6-10(4-5-12)7-9(2)11(8)13-3/h6-7H,4H2,1-3H3
InChIKeyPXCJWMOHBMPEPY-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.38
Rot. Bonds2

About 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile

2-(4-methoxy-3,5-dimethylphenyl)acetonitrile (PubChem CID 45091198) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
PubChem CID45091198
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
SMILESCOc1c(C)cc(CC#N)cc1C
InChIInChI=1S/C11H13NO/c1-8-6-10(4-5-12)7-9(2)11(8)13-3/h6-7H,4H2,1-3H3
InChIKeyPXCJWMOHBMPEPY-UHFFFAOYSA-N
XLogP2.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile?
The IUPAC name of 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile (CID 45091198) is 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile?
The canonical SMILES for 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile is COc1c(C)cc(CC#N)cc1C.
What is the InChIKey of 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile?
The InChIKey is PXCJWMOHBMPEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-8-6-10(4-5-12)7-9(2)11(8)13-3/h6-7H,4H2,1-3H3.
What are the key properties of 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile?
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile is sourced from PubChem (CID 45091198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).