1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene

C9H9Cl3O — CID 82477195

IUPAC1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene
SMILESCOc1c(Cl)cc(Cl)cc1CCCl
InChIInChI=1S/C9H9Cl3O/c1-13-9-6(2-3-10)4-7(11)5-8(9)12/h4-5H,2-3H2,1H3
InChIKeyHIFUWUUPIYCOHS-UHFFFAOYSA-N
MW239.53 g/mol
LogP3.78
Rot. Bonds3

About 1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene

1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene (PubChem CID 82477195) has the molecular formula C9H9Cl3O and a molecular weight of 239.53 g/mol. Its IUPAC name is 1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene.

Molecular Properties

Compound Name1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene
PubChem CID82477195
Molecular FormulaC9H9Cl3O
Molecular Weight239.53 g/mol
Exact Mass237.97
IUPAC Name1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene
SMILESCOc1c(Cl)cc(Cl)cc1CCCl
InChIInChI=1S/C9H9Cl3O/c1-13-9-6(2-3-10)4-7(11)5-8(9)12/h4-5H,2-3H2,1H3
InChIKeyHIFUWUUPIYCOHS-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-bromoethyl)-3,5-dichloro-2-methoxybenzene
CID 82489523
1,5-dichloro-3-ethyl-2-methoxybenzene
CID 71215672
N'-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]methanediamine
CID 115226065
4-(3,5-dichloro-2-methoxyphenyl)-2-methylbutan-1-amine
CID 116924959
5-(3,5-dichloro-2-methoxyphenyl)pentane-2,3-diol
CID 83941161
1,5-dichloro-2-methoxy-3-(2,2,2-trifluoroethyl)benzene
CID 116932155
1-(3,5-dichloro-2-methoxyphenyl)-N-methoxymethanamine
CID 117344115
2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide
CID 117043509
2-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]-3-ethyloxirane
CID 83941141
N-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide
CID 115193935
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17294438
2-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]ethanol;hydrochloride
CID 11957133

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene?
The IUPAC name of 1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene (CID 82477195) is 1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene.
What is the SMILES notation for 1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene?
The canonical SMILES for 1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene is COc1c(Cl)cc(Cl)cc1CCCl.
What is the InChIKey of 1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene?
The InChIKey is HIFUWUUPIYCOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3O/c1-13-9-6(2-3-10)4-7(11)5-8(9)12/h4-5H,2-3H2,1H3.
What are the key properties of 1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene?
1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene has a molecular weight of 239.53 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene is sourced from PubChem (CID 82477195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).