1-bromo-4-chloro-2-(dimethoxymethyl)benzene

C9H10BrClO2 — CID 66704681

IUPAC1-bromo-4-chloro-2-(dimethoxymethyl)benzene
SMILESCOC(OC)c1cc(Cl)ccc1Br
InChIInChI=1S/C9H10BrClO2/c1-12-9(13-2)7-5-6(11)3-4-8(7)10/h3-5,9H,1-2H3
InChIKeyISVYOWSUFUXTKL-UHFFFAOYSA-N
MW265.53 g/mol
LogP3.39
Rot. Bonds3

About 1-bromo-4-chloro-2-(dimethoxymethyl)benzene

1-bromo-4-chloro-2-(dimethoxymethyl)benzene (PubChem CID 66704681) has the molecular formula C9H10BrClO2 and a molecular weight of 265.53 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-(dimethoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2-(dimethoxymethyl)benzene
PubChem CID66704681
Molecular FormulaC9H10BrClO2
Molecular Weight265.53 g/mol
Exact Mass263.96
IUPAC Name1-bromo-4-chloro-2-(dimethoxymethyl)benzene
SMILESCOC(OC)c1cc(Cl)ccc1Br
InChIInChI=1S/C9H10BrClO2/c1-12-9(13-2)7-5-6(11)3-4-8(7)10/h3-5,9H,1-2H3
InChIKeyISVYOWSUFUXTKL-UHFFFAOYSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.53
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-bromo-4-chloro-2-(dimethoxymethyl)benzene 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

(1S)-1-(2-bromo-5-chlorophenyl)-N-methylethanamine
CID 131168067
methyl 2-amino-2-(2-bromo-5-chlorophenyl)acetate
CID 66156456
(1R)-1-(2-bromo-5-chlorophenyl)propane-1,2-diol
CID 130741211
2-(2-bromo-5-chlorophenyl)propanenitrile
CID 130134968
2-[(2-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-1-methoxybenzene
CID 50999166
magnesium;1-bromo-5-chloro-3-(dimethoxymethyl)-2-methylsulfanylbenzene;hydride
CID 173122069
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate
CID 171247647
1-(2-bromo-5-chlorophenyl)-2-(2-bromo-5-methoxyphenyl)ethanol
CID 66157869
ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 66155697
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247648
(R)-(2-bromo-5-chlorophenyl)-cyclopropylmethanamine
CID 97290672
(1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride
CID 171223288

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-(dimethoxymethyl)benzene?
The IUPAC name of 1-bromo-4-chloro-2-(dimethoxymethyl)benzene (CID 66704681) is 1-bromo-4-chloro-2-(dimethoxymethyl)benzene.
What is the SMILES notation for 1-bromo-4-chloro-2-(dimethoxymethyl)benzene?
The canonical SMILES for 1-bromo-4-chloro-2-(dimethoxymethyl)benzene is COC(OC)c1cc(Cl)ccc1Br.
What is the InChIKey of 1-bromo-4-chloro-2-(dimethoxymethyl)benzene?
The InChIKey is ISVYOWSUFUXTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO2/c1-12-9(13-2)7-5-6(11)3-4-8(7)10/h3-5,9H,1-2H3.
What are the key properties of 1-bromo-4-chloro-2-(dimethoxymethyl)benzene?
1-bromo-4-chloro-2-(dimethoxymethyl)benzene has a molecular weight of 265.53 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-(dimethoxymethyl)benzene is sourced from PubChem (CID 66704681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).