1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene

C7HCl7 — CID 13129116

IUPAC1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene
SMILESClc1c(Cl)c(Cl)c(C(Cl)Cl)c(Cl)c1Cl
InChIInChI=1S/C7HCl7/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h7H
InChIKeyAWLHOCSHUCRWFB-UHFFFAOYSA-N
MW333.26 g/mol
LogP6.43
Rot. Bonds1

About 1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene

1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene (PubChem CID 13129116) has the molecular formula C7HCl7 and a molecular weight of 333.26 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene
PubChem CID13129116
Molecular FormulaC7HCl7
Molecular Weight333.26 g/mol
Exact Mass329.79
IUPAC Name1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene
SMILESClc1c(Cl)c(Cl)c(C(Cl)Cl)c(Cl)c1Cl
InChIInChI=1S/C7HCl7/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h7H
InChIKeyAWLHOCSHUCRWFB-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.26
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene 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 1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene (CID 13129116) is 1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene is Clc1c(Cl)c(Cl)c(C(Cl)Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene?
The InChIKey is AWLHOCSHUCRWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HCl7/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h7H.
What are the key properties of 1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene?
1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene has a molecular weight of 333.26 g/mol, XLogP of 6.43, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene is sourced from PubChem (CID 13129116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).