2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile

C13H17NO3 — CID 125466854

IUPAC2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile
SMILESCOc1c(C)c(OC)c(OC)c(C)c1CC#N
InChIInChI=1S/C13H17NO3/c1-8-10(6-7-14)11(15-3)9(2)13(17-5)12(8)16-4/h6H2,1-5H3
InChIKeyLVDMZFJFZKQABK-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.40
Rot. Bonds4

About 2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile

2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile (PubChem CID 125466854) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile
PubChem CID125466854
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile
SMILESCOc1c(C)c(OC)c(OC)c(C)c1CC#N
InChIInChI=1S/C13H17NO3/c1-8-10(6-7-14)11(15-3)9(2)13(17-5)12(8)16-4/h6H2,1-5H3
InChIKeyLVDMZFJFZKQABK-UHFFFAOYSA-N
XLogP2.40
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile
CID 86065154
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84804582
2-(3-chloro-4-methoxy-2,5,6-trimethylphenyl)acetonitrile
CID 115110965
2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84805658
2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84783001
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
CID 84780993
2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile
CID 171027165
2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile
CID 117298346
2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
CID 117356095
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile
CID 84813475

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile?
The IUPAC name of 2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile (CID 125466854) is 2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile.
What is the SMILES notation for 2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile?
The canonical SMILES for 2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile is COc1c(C)c(OC)c(OC)c(C)c1CC#N.
What is the InChIKey of 2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile?
The InChIKey is LVDMZFJFZKQABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-10(6-7-14)11(15-3)9(2)13(17-5)12(8)16-4/h6H2,1-5H3.
What are the key properties of 2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile?
2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile has a molecular weight of 235.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile is sourced from PubChem (CID 125466854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).