3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile

C15H12ClNO2 — CID 172993862

IUPAC3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2cc(Cl)cc(C#N)c2)cc1OC
InChIInChI=1S/C15H12ClNO2/c1-18-14-4-3-11(8-15(14)19-2)12-5-10(9-17)6-13(16)7-12/h3-8H,1-2H3
InChIKeyBHMLNWHULBIIRF-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.90
Rot. Bonds3

About 3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile

3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile (PubChem CID 172993862) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile
PubChem CID172993862
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2cc(Cl)cc(C#N)c2)cc1OC
InChIInChI=1S/C15H12ClNO2/c1-18-14-4-3-11(8-15(14)19-2)12-5-10(9-17)6-13(16)7-12/h3-8H,1-2H3
InChIKeyBHMLNWHULBIIRF-UHFFFAOYSA-N
XLogP3.90
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-(4-methoxyphenyl)benzonitrile
CID 172993824
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
3-chloro-5-(4-propan-2-ylphenyl)benzonitrile
CID 172993830
3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile
CID 172993860
1,3-dichloro-5-(4-chloro-3-methoxyphenyl)benzene
CID 118811160
1,3-dichloro-5-(4-fluoro-3-methoxyphenyl)benzene
CID 134623746
5-(4-chlorophenyl)benzene-1,3-dicarbonitrile
CID 142726083
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087
3-(3-aminophenyl)-5-chlorobenzonitrile
CID 172993816
2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile
CID 39374773
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile?
The IUPAC name of 3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile (CID 172993862) is 3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile.
What is the SMILES notation for 3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile?
The canonical SMILES for 3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile is COc1ccc(-c2cc(Cl)cc(C#N)c2)cc1OC.
What is the InChIKey of 3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile?
The InChIKey is BHMLNWHULBIIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c1-18-14-4-3-11(8-15(14)19-2)12-5-10(9-17)6-13(16)7-12/h3-8H,1-2H3.
What are the key properties of 3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile?
3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile has a molecular weight of 273.72 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile is sourced from PubChem (CID 172993862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).