ethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile

C10H6Cl4N2O — CID 174685103

IUPACethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile
SMILESCCO.N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
InChIInChI=1S/C8Cl4N2.C2H6O/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14;1-2-3/h;3H,2H2,1H3
InChIKeyFRCWVMCFBKGWJL-UHFFFAOYSA-N
MW311.98 g/mol
LogP4.04
Rot. Bonds

About ethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile

ethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile (PubChem CID 174685103) has the molecular formula C10H6Cl4N2O and a molecular weight of 311.98 g/mol. Its IUPAC name is ethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Nameethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile
PubChem CID174685103
Molecular FormulaC10H6Cl4N2O
Molecular Weight311.98 g/mol
Exact Mass309.92
IUPAC Nameethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile
SMILESCCO.N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
InChIInChI=1S/C8Cl4N2.C2H6O/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14;1-2-3/h;3H,2H2,1H3
InChIKeyFRCWVMCFBKGWJL-UHFFFAOYSA-N
XLogP4.04
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.98
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile?
The IUPAC name of ethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile (CID 174685103) is ethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for ethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile?
The canonical SMILES for ethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile is CCO.N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl.
What is the InChIKey of ethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile?
The InChIKey is FRCWVMCFBKGWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8Cl4N2.C2H6O/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14;1-2-3/h;3H,2H2,1H3.
What are the key properties of ethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile?
ethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile has a molecular weight of 311.98 g/mol, XLogP of 4.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 174685103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).