3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile

C16H10Cl2N2O2 — CID 155755503

IUPAC3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2c(O)c(Cl)c(C#N)c(C#N)c2Cl)c(C)c1
InChIInChI=1S/C16H10Cl2N2O2/c1-8-3-4-12(9(2)5-8)22-16-14(18)11(7-20)10(6-19)13(17)15(16)21/h3-5,21H,1-2H3
InChIKeyYAMHHSXQVLQRIG-UHFFFAOYSA-N
MW333.17 g/mol
LogP4.85
Rot. Bonds2

About 3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile

3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile (PubChem CID 155755503) has the molecular formula C16H10Cl2N2O2 and a molecular weight of 333.17 g/mol. Its IUPAC name is 3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile
PubChem CID155755503
Molecular FormulaC16H10Cl2N2O2
Molecular Weight333.17 g/mol
Exact Mass332.01
IUPAC Name3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2c(O)c(Cl)c(C#N)c(C#N)c2Cl)c(C)c1
InChIInChI=1S/C16H10Cl2N2O2/c1-8-3-4-12(9(2)5-8)22-16-14(18)11(7-20)10(6-19)13(17)15(16)21/h3-5,21H,1-2H3
InChIKeyYAMHHSXQVLQRIG-UHFFFAOYSA-N
XLogP4.85
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile
CID 155755522
4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile
CID 155755514
4-(2,4-dimethylphenoxy)-3-hydroxybenzonitrile
CID 143183176
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070
3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile
CID 155755529
3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile
CID 69464154
2-(2,4-dimethylphenoxy)phenol
CID 91665530
1,3-dichloro-5-(2,4-dimethylphenoxy)-2-methylbenzene
CID 123528023
2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile
CID 63512756
2-(2,4-dimethylphenoxy)pyridine-4-carbonitrile
CID 24690877
4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile
CID 107928220
4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
CID 107931920

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile (CID 155755503) is 3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile is Cc1ccc(Oc2c(O)c(Cl)c(C#N)c(C#N)c2Cl)c(C)c1.
What is the InChIKey of 3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile?
The InChIKey is YAMHHSXQVLQRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O2/c1-8-3-4-12(9(2)5-8)22-16-14(18)11(7-20)10(6-19)13(17)15(16)21/h3-5,21H,1-2H3.
What are the key properties of 3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile?
3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile has a molecular weight of 333.17 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 155755503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).