3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile

C18H16N2O — CID 175636958

IUPAC3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile
SMILESCOc1ccc(-c2ccc(C)c(C#N)c2C)c(C#N)c1C
InChIInChI=1S/C18H16N2O/c1-11-5-6-14(12(2)16(11)9-19)15-7-8-18(21-4)13(3)17(15)10-20/h5-8H,1-4H3
InChIKeyRWSFYKCWWACOAE-UHFFFAOYSA-N
MW276.34 g/mol
LogP4.03
Rot. Bonds2

About 3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile

3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile (PubChem CID 175636958) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile.

Molecular Properties

Compound Name3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile
PubChem CID175636958
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile
SMILESCOc1ccc(-c2ccc(C)c(C#N)c2C)c(C#N)c1C
InChIInChI=1S/C18H16N2O/c1-11-5-6-14(12(2)16(11)9-19)15-7-8-18(21-4)13(3)17(15)10-20/h5-8H,1-4H3
InChIKeyRWSFYKCWWACOAE-UHFFFAOYSA-N
XLogP4.03
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile?
The IUPAC name of 3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile (CID 175636958) is 3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile.
What is the SMILES notation for 3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile?
The canonical SMILES for 3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile is COc1ccc(-c2ccc(C)c(C#N)c2C)c(C#N)c1C.
What is the InChIKey of 3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile?
The InChIKey is RWSFYKCWWACOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-11-5-6-14(12(2)16(11)9-19)15-7-8-18(21-4)13(3)17(15)10-20/h5-8H,1-4H3.
What are the key properties of 3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile?
3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile has a molecular weight of 276.34 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile is sourced from PubChem (CID 175636958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).