4-(3,4-dimethoxyphenyl)benzonitrile

C15H13NO2 — CID 11195791

IUPAC4-(3,4-dimethoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C15H13NO2/c1-17-14-8-7-13(9-15(14)18-2)12-5-3-11(10-16)4-6-12/h3-9H,1-2H3
InChIKeyXRKUYOJPUZGALZ-UHFFFAOYSA-N
MW239.27 g/mol
LogP3.24
Rot. Bonds3

About 4-(3,4-dimethoxyphenyl)benzonitrile

4-(3,4-dimethoxyphenyl)benzonitrile (PubChem CID 11195791) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)benzonitrile
PubChem CID11195791
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name4-(3,4-dimethoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C15H13NO2/c1-17-14-8-7-13(9-15(14)18-2)12-5-3-11(10-16)4-6-12/h3-9H,1-2H3
InChIKeyXRKUYOJPUZGALZ-UHFFFAOYSA-N
XLogP3.24
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile
CID 172993862
5-(4-cyanophenyl)-2-methoxybenzenesulfonyl chloride
CID 54293820
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087
(4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile
CID 159439294
4-(4-bromophenyl)-1,2-dimethoxybenzene
CID 83666365
4-(2,3,4,6-tetramethoxyphenyl)benzonitrile
CID 11771002
4-methoxy-3-[2-(4-phenylphenoxy)ethoxy]benzonitrile
CID 20992555
3-methoxy-4-sulfanylbenzonitrile
CID 4713200
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile
CID 25132175
4-(5-bromo-3-methoxythiophen-2-yl)benzonitrile
CID 121013654

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)benzonitrile?
The IUPAC name of 4-(3,4-dimethoxyphenyl)benzonitrile (CID 11195791) is 4-(3,4-dimethoxyphenyl)benzonitrile.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)benzonitrile?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)benzonitrile is COc1ccc(-c2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)benzonitrile?
The InChIKey is XRKUYOJPUZGALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-17-14-8-7-13(9-15(14)18-2)12-5-3-11(10-16)4-6-12/h3-9H,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)benzonitrile?
4-(3,4-dimethoxyphenyl)benzonitrile has a molecular weight of 239.27 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)benzonitrile is sourced from PubChem (CID 11195791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).