1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene

C10H12BrClO2 — CID 174509995

IUPAC1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
SMILESCOc1ccc(C(C)Br)c(Cl)c1OC
InChIInChI=1S/C10H12BrClO2/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-6H,1-3H3
InChIKeyCOXHSPKNSCKCBC-UHFFFAOYSA-N
MW279.56 g/mol
LogP3.81
Rot. Bonds3

About 1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene

1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene (PubChem CID 174509995) has the molecular formula C10H12BrClO2 and a molecular weight of 279.56 g/mol. Its IUPAC name is 1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
PubChem CID174509995
Molecular FormulaC10H12BrClO2
Molecular Weight279.56 g/mol
Exact Mass277.97
IUPAC Name1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
SMILESCOc1ccc(C(C)Br)c(Cl)c1OC
InChIInChI=1S/C10H12BrClO2/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-6H,1-3H3
InChIKeyCOXHSPKNSCKCBC-UHFFFAOYSA-N
XLogP3.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene 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-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 171247035
3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol
CID 171861224
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171221545
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile
CID 63632067
1-(2-chloro-3,4-dimethoxyphenyl)-2-propan-2-yloxyethanol
CID 79566842
(1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171261628
1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene
CID 174526673
2-chloro-3,4-dimethoxy-N-propan-2-ylaniline
CID 83953548
2-amino-1-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 63630961
methyl (2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)acetate;hydrochloride
CID 171202030

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene?
The IUPAC name of 1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene (CID 174509995) is 1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene.
What is the SMILES notation for 1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene?
The canonical SMILES for 1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene is COc1ccc(C(C)Br)c(Cl)c1OC.
What is the InChIKey of 1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene?
The InChIKey is COXHSPKNSCKCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClO2/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-6H,1-3H3.
What are the key properties of 1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene?
1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene has a molecular weight of 279.56 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene is sourced from PubChem (CID 174509995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).