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

C17H12Cl2N2O2 — CID 155755522

IUPAC3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile
SMILESCOc1c(Cl)c(C#N)c(C#N)c(Cl)c1Oc1cc(C)ccc1C
InChIInChI=1S/C17H12Cl2N2O2/c1-9-4-5-10(2)13(6-9)23-17-15(19)12(8-21)11(7-20)14(18)16(17)22-3/h4-6H,1-3H3
InChIKeyCRPFIFSAMKRUGI-UHFFFAOYSA-N
MW347.20 g/mol
LogP5.15
Rot. Bonds3

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

3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile (PubChem CID 155755522) has the molecular formula C17H12Cl2N2O2 and a molecular weight of 347.20 g/mol. Its IUPAC name is 3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile
PubChem CID155755522
Molecular FormulaC17H12Cl2N2O2
Molecular Weight347.20 g/mol
Exact Mass346.03
IUPAC Name3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile
SMILESCOc1c(Cl)c(C#N)c(C#N)c(Cl)c1Oc1cc(C)ccc1C
InChIInChI=1S/C17H12Cl2N2O2/c1-9-4-5-10(2)13(6-9)23-17-15(19)12(8-21)11(7-20)14(18)16(17)22-3/h4-6H,1-3H3
InChIKeyCRPFIFSAMKRUGI-UHFFFAOYSA-N
XLogP5.15
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.20
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile
CID 155755503
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
2-chloro-6-(2-methoxy-4-methylphenoxy)benzonitrile
CID 60701774
3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile
CID 122656820
4-chloro-2,3-dimethoxy-6-methylbenzonitrile
CID 117302239
2-chloro-3-methoxy-4-methylbenzonitrile
CID 117278975
3-(1-chlorocyclopropyl)-5-(2,5-dimethylphenoxy)-1,2-thiazole-4-carbonitrile
CID 141277389
2-methoxy-4,6-dimethylbenzonitrile
CID 50883188
4-amino-3-(2,5-dimethylphenoxy)benzonitrile
CID 113444292
3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile
CID 69464154
4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane
CID 145267272
6-(2,5-dimethylphenoxy)pyridine-3-carbonitrile
CID 24698854

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile (CID 155755522) is 3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile is COc1c(Cl)c(C#N)c(C#N)c(Cl)c1Oc1cc(C)ccc1C.
What is the InChIKey of 3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile?
The InChIKey is CRPFIFSAMKRUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2/c1-9-4-5-10(2)13(6-9)23-17-15(19)12(8-21)11(7-20)14(18)16(17)22-3/h4-6H,1-3H3.
What are the key properties of 3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile?
3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile has a molecular weight of 347.20 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 155755522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).