4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile

C14H14Cl2N2O2 — CID 139757766

IUPAC4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile
SMILESCC(C)CC(C)Oc1c(Cl)c(Cl)c(O)c(C#N)c1C#N
InChIInChI=1S/C14H14Cl2N2O2/c1-7(2)4-8(3)20-14-10(6-18)9(5-17)13(19)11(15)12(14)16/h7-8,19H,4H2,1-3H3
InChIKeySIOBMAGMUKTKNF-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.26
Rot. Bonds4

About 4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile

4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile (PubChem CID 139757766) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile
PubChem CID139757766
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Name4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile
SMILESCC(C)CC(C)Oc1c(Cl)c(Cl)c(O)c(C#N)c1C#N
InChIInChI=1S/C14H14Cl2N2O2/c1-7(2)4-8(3)20-14-10(6-18)9(5-17)13(19)11(15)12(14)16/h7-8,19H,4H2,1-3H3
InChIKeySIOBMAGMUKTKNF-UHFFFAOYSA-N
XLogP4.26
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile (CID 139757766) is 4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile is CC(C)CC(C)Oc1c(Cl)c(Cl)c(O)c(C#N)c1C#N.
What is the InChIKey of 4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile?
The InChIKey is SIOBMAGMUKTKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-7(2)4-8(3)20-14-10(6-18)9(5-17)13(19)11(15)12(14)16/h7-8,19H,4H2,1-3H3.
What are the key properties of 4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile?
4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile has a molecular weight of 313.18 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139757766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).