4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile

C17H13ClN2O — CID 86061965

IUPAC4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1cc(C)c(C)c(Oc2cc(C#N)c(C#N)cc2Cl)c1
InChIInChI=1S/C17H13ClN2O/c1-10-4-11(2)12(3)16(5-10)21-17-7-14(9-20)13(8-19)6-15(17)18/h4-7H,1-3H3
InChIKeyIPFHXLFEVIOPKT-UHFFFAOYSA-N
MW296.76 g/mol
LogP4.80
Rot. Bonds2

About 4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile

4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 86061965) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID86061965
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1cc(C)c(C)c(Oc2cc(C#N)c(C#N)cc2Cl)c1
InChIInChI=1S/C17H13ClN2O/c1-10-4-11(2)12(3)16(5-10)21-17-7-14(9-20)13(8-19)6-15(17)18/h4-7H,1-3H3
InChIKeyIPFHXLFEVIOPKT-UHFFFAOYSA-N
XLogP4.80
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile (CID 86061965) is 4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile is Cc1cc(C)c(C)c(Oc2cc(C#N)c(C#N)cc2Cl)c1.
What is the InChIKey of 4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is IPFHXLFEVIOPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-10-4-11(2)12(3)16(5-10)21-17-7-14(9-20)13(8-19)6-15(17)18/h4-7H,1-3H3.
What are the key properties of 4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile?
4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 296.76 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 86061965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).