1,2,4-trichloro-5-methoxybenzene

C7H5Cl3O — CID 22503

IUPAC1,2,4-trichloro-5-methoxybenzene
SMILESCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C7H5Cl3O/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,1H3
InChIKeySXKBHOQOOGRFJF-UHFFFAOYSA-N
MW211.47 g/mol
LogP3.66
Rot. Bonds1

About 1,2,4-trichloro-5-methoxybenzene

1,2,4-trichloro-5-methoxybenzene (PubChem CID 22503) has the molecular formula C7H5Cl3O and a molecular weight of 211.47 g/mol. Its IUPAC name is 1,2,4-trichloro-5-methoxybenzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-methoxybenzene
PubChem CID22503
Molecular FormulaC7H5Cl3O
Molecular Weight211.47 g/mol
Exact Mass209.94
IUPAC Name1,2,4-trichloro-5-methoxybenzene
SMILESCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C7H5Cl3O/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,1H3
InChIKeySXKBHOQOOGRFJF-UHFFFAOYSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,4-trichloro-5-methoxybenzene 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 1,2,4-trichloro-5-methoxybenzene?
The IUPAC name of 1,2,4-trichloro-5-methoxybenzene (CID 22503) is 1,2,4-trichloro-5-methoxybenzene.
What is the SMILES notation for 1,2,4-trichloro-5-methoxybenzene?
The canonical SMILES for 1,2,4-trichloro-5-methoxybenzene is COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1,2,4-trichloro-5-methoxybenzene?
The InChIKey is SXKBHOQOOGRFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3O/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,1H3.
What are the key properties of 1,2,4-trichloro-5-methoxybenzene?
1,2,4-trichloro-5-methoxybenzene has a molecular weight of 211.47 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-methoxybenzene is sourced from PubChem (CID 22503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).