2-(3,4,5-trimethoxyphenyl)acetonitrile

C11H13NO3 — CID 25887

IUPAC2-(3,4,5-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)cc(OC)c1OC
InChIInChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3
InChIKeyACFJNTXCEQCDBX-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.78
Rot. Bonds4

About 2-(3,4,5-trimethoxyphenyl)acetonitrile

2-(3,4,5-trimethoxyphenyl)acetonitrile (PubChem CID 25887) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)acetonitrile
PubChem CID25887
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-(3,4,5-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)cc(OC)c1OC
InChIInChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3
InChIKeyACFJNTXCEQCDBX-UHFFFAOYSA-N
XLogP1.78
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,4,5-trimethoxyphenyl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyleugenol
CID 7127
Mescaline
CID 4076
Asarone
CID 636822
Myristicin
CID 4276
Elemicin
CID 10248
4-Methyl-2,6-dimethoxyphenol
CID 240925
4-Allyl-2,6-dimethoxyphenol
CID 226486
4-Vinylsyringol
CID 35960
Beta-Asarone
CID 5281758
2,6-Dimethoxy-4-propenylphenol,(E)-
CID 5352905
3,4,5-Trimethoxyamphetamine
CID 31016
4-Ethylsyringol
CID 61712

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)acetonitrile (CID 25887) is 2-(3,4,5-trimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)acetonitrile is COc1cc(CC#N)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)acetonitrile?
The InChIKey is ACFJNTXCEQCDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3.
What are the key properties of 2-(3,4,5-trimethoxyphenyl)acetonitrile?
2-(3,4,5-trimethoxyphenyl)acetonitrile has a molecular weight of 207.23 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)acetonitrile is sourced from PubChem (CID 25887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).