1,2,4-trichloro-3-(2-methylpropoxy)benzene

C10H11Cl3O — CID 91732249

IUPAC1,2,4-trichloro-3-(2-methylpropoxy)benzene
SMILESCC(C)COc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C10H11Cl3O/c1-6(2)5-14-10-8(12)4-3-7(11)9(10)13/h3-4,6H,5H2,1-2H3
InChIKeyIJTPTQWSKITYLT-UHFFFAOYSA-N
MW253.56 g/mol
LogP4.68
Rot. Bonds3

About 1,2,4-trichloro-3-(2-methylpropoxy)benzene

1,2,4-trichloro-3-(2-methylpropoxy)benzene (PubChem CID 91732249) has the molecular formula C10H11Cl3O and a molecular weight of 253.56 g/mol. Its IUPAC name is 1,2,4-trichloro-3-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name1,2,4-trichloro-3-(2-methylpropoxy)benzene
PubChem CID91732249
Molecular FormulaC10H11Cl3O
Molecular Weight253.56 g/mol
Exact Mass251.99
IUPAC Name1,2,4-trichloro-3-(2-methylpropoxy)benzene
SMILESCC(C)COc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C10H11Cl3O/c1-6(2)5-14-10-8(12)4-3-7(11)9(10)13/h3-4,6H,5H2,1-2H3
InChIKeyIJTPTQWSKITYLT-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,2,4-trichloro-3-(2-methylpropoxy)benzene?
The IUPAC name of 1,2,4-trichloro-3-(2-methylpropoxy)benzene (CID 91732249) is 1,2,4-trichloro-3-(2-methylpropoxy)benzene.
What is the SMILES notation for 1,2,4-trichloro-3-(2-methylpropoxy)benzene?
The canonical SMILES for 1,2,4-trichloro-3-(2-methylpropoxy)benzene is CC(C)COc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 1,2,4-trichloro-3-(2-methylpropoxy)benzene?
The InChIKey is IJTPTQWSKITYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl3O/c1-6(2)5-14-10-8(12)4-3-7(11)9(10)13/h3-4,6H,5H2,1-2H3.
What are the key properties of 1,2,4-trichloro-3-(2-methylpropoxy)benzene?
1,2,4-trichloro-3-(2-methylpropoxy)benzene has a molecular weight of 253.56 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-3-(2-methylpropoxy)benzene is sourced from PubChem (CID 91732249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).