3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile

C15H12ClNO2 — CID 53220180

IUPAC3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile
SMILESCCOc1ccc(-c2cc(O)cc(C#N)c2)c(Cl)c1
InChIInChI=1S/C15H12ClNO2/c1-2-19-13-3-4-14(15(16)8-13)11-5-10(9-17)6-12(18)7-11/h3-8,18H,2H2,1H3
InChIKeyJQCDKNXPYQQDST-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.98
Rot. Bonds3

About 3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile

3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile (PubChem CID 53220180) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile.

Molecular Properties

Compound Name3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile
PubChem CID53220180
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile
SMILESCCOc1ccc(-c2cc(O)cc(C#N)c2)c(Cl)c1
InChIInChI=1S/C15H12ClNO2/c1-2-19-13-3-4-14(15(16)8-13)11-5-10(9-17)6-12(18)7-11/h3-8,18H,2H2,1H3
InChIKeyJQCDKNXPYQQDST-UHFFFAOYSA-N
XLogP3.98
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile?
The IUPAC name of 3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile (CID 53220180) is 3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile.
What is the SMILES notation for 3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile?
The canonical SMILES for 3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile is CCOc1ccc(-c2cc(O)cc(C#N)c2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile?
The InChIKey is JQCDKNXPYQQDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c1-2-19-13-3-4-14(15(16)8-13)11-5-10(9-17)6-12(18)7-11/h3-8,18H,2H2,1H3.
What are the key properties of 3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile?
3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile has a molecular weight of 273.72 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile is sourced from PubChem (CID 53220180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).