1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene

C9H9Cl3O2 — CID 101122279

IUPAC1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene
SMILESCOc1c(Cl)c(C)c(Cl)c(Cl)c1OC
InChIInChI=1S/C9H9Cl3O2/c1-4-5(10)7(12)9(14-3)8(13-2)6(4)11/h1-3H3
InChIKeyUQWSMMVQHDGODN-UHFFFAOYSA-N
MW255.53 g/mol
LogP3.97
Rot. Bonds2

About 1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene

1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene (PubChem CID 101122279) has the molecular formula C9H9Cl3O2 and a molecular weight of 255.53 g/mol. Its IUPAC name is 1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene.

Molecular Properties

Compound Name1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene
PubChem CID101122279
Molecular FormulaC9H9Cl3O2
Molecular Weight255.53 g/mol
Exact Mass253.97
IUPAC Name1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene
SMILESCOc1c(Cl)c(C)c(Cl)c(Cl)c1OC
InChIInChI=1S/C9H9Cl3O2/c1-4-5(10)7(12)9(14-3)8(13-2)6(4)11/h1-3H3
InChIKeyUQWSMMVQHDGODN-UHFFFAOYSA-N
XLogP3.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene?
The IUPAC name of 1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene (CID 101122279) is 1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene.
What is the SMILES notation for 1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene?
The canonical SMILES for 1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene is COc1c(Cl)c(C)c(Cl)c(Cl)c1OC.
What is the InChIKey of 1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene?
The InChIKey is UQWSMMVQHDGODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3O2/c1-4-5(10)7(12)9(14-3)8(13-2)6(4)11/h1-3H3.
What are the key properties of 1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene?
1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene has a molecular weight of 255.53 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trichloro-3,4-dimethoxy-6-methylbenzene is sourced from PubChem (CID 101122279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).