2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile

C11H10N2O — CID 171027165

IUPAC2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile
SMILESCOc1c(C)ccc(C#N)c1CC#N
InChIInChI=1S/C11H10N2O/c1-8-3-4-9(7-13)10(5-6-12)11(8)14-2/h3-4H,5H2,1-2H3
InChIKeyNYYXPOAAIGCQDG-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.94
Rot. Bonds2

About 2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile

2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile (PubChem CID 171027165) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile
PubChem CID171027165
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile
SMILESCOc1c(C)ccc(C#N)c1CC#N
InChIInChI=1S/C11H10N2O/c1-8-3-4-9(7-13)10(5-6-12)11(8)14-2/h3-4H,5H2,1-2H3
InChIKeyNYYXPOAAIGCQDG-UHFFFAOYSA-N
XLogP1.94
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile 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

4-amino-2-(cyanomethyl)-3-methoxybenzonitrile
CID 171013511
2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile
CID 141262187
2-chloro-3-methoxy-4-methylbenzonitrile
CID 117278975
3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031340
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
CID 84780993
2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile
CID 86065154
3-hydroxy-2-methoxy-4-methylbenzonitrile
CID 117276163
2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile
CID 84781471
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
2-(cyanomethyl)-3,4-difluorobenzonitrile
CID 130896726
1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile
CID 125466854

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile?
The IUPAC name of 2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile (CID 171027165) is 2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile.
What is the SMILES notation for 2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile?
The canonical SMILES for 2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile is COc1c(C)ccc(C#N)c1CC#N.
What is the InChIKey of 2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile?
The InChIKey is NYYXPOAAIGCQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-8-3-4-9(7-13)10(5-6-12)11(8)14-2/h3-4H,5H2,1-2H3.
What are the key properties of 2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile?
2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile has a molecular weight of 186.21 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile is sourced from PubChem (CID 171027165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).