4,5-dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile

C16H18Cl2N2O2 — CID 15115006

IUPAC4,5-dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile
SMILESCCCCCCCCOc1c(Cl)c(Cl)c(O)c(C#N)c1C#N
InChIInChI=1S/C16H18Cl2N2O2/c1-2-3-4-5-6-7-8-22-16-12(10-20)11(9-19)15(21)13(17)14(16)18/h21H,2-8H2,1H3
InChIKeyWXAHDCBDQQQYIR-UHFFFAOYSA-N
MW341.24 g/mol
LogP5.18
Rot. Bonds8

About 4,5-dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile

4,5-dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile (PubChem CID 15115006) has the molecular formula C16H18Cl2N2O2 and a molecular weight of 341.24 g/mol. Its IUPAC name is 4,5-dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile
PubChem CID15115006
Molecular FormulaC16H18Cl2N2O2
Molecular Weight341.24 g/mol
Exact Mass340.07
IUPAC Name4,5-dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile
SMILESCCCCCCCCOc1c(Cl)c(Cl)c(O)c(C#N)c1C#N
InChIInChI=1S/C16H18Cl2N2O2/c1-2-3-4-5-6-7-8-22-16-12(10-20)11(9-19)15(21)13(17)14(16)18/h21H,2-8H2,1H3
InChIKeyWXAHDCBDQQQYIR-UHFFFAOYSA-N
XLogP5.18
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.24
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile (CID 15115006) is 4,5-dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile is CCCCCCCCOc1c(Cl)c(Cl)c(O)c(C#N)c1C#N.
What is the InChIKey of 4,5-dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile?
The InChIKey is WXAHDCBDQQQYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2/c1-2-3-4-5-6-7-8-22-16-12(10-20)11(9-19)15(21)13(17)14(16)18/h21H,2-8H2,1H3.
What are the key properties of 4,5-dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile?
4,5-dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile has a molecular weight of 341.24 g/mol, XLogP of 5.18, 8 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-octoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 15115006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).