2-bromo-1-(2-chloroethyl)-4-methoxybenzene

C9H10BrClO — CID 130534302

IUPAC2-bromo-1-(2-chloroethyl)-4-methoxybenzene
SMILESCOc1ccc(CCCl)c(Br)c1
InChIInChI=1S/C9H10BrClO/c1-12-8-3-2-7(4-5-11)9(10)6-8/h2-3,6H,4-5H2,1H3
InChIKeyACXYNXGSHCQOKO-UHFFFAOYSA-N
MW249.53 g/mol
LogP3.24
Rot. Bonds3

About 2-bromo-1-(2-chloroethyl)-4-methoxybenzene

2-bromo-1-(2-chloroethyl)-4-methoxybenzene (PubChem CID 130534302) has the molecular formula C9H10BrClO and a molecular weight of 249.53 g/mol. Its IUPAC name is 2-bromo-1-(2-chloroethyl)-4-methoxybenzene.

Molecular Properties

Compound Name2-bromo-1-(2-chloroethyl)-4-methoxybenzene
PubChem CID130534302
Molecular FormulaC9H10BrClO
Molecular Weight249.53 g/mol
Exact Mass247.96
IUPAC Name2-bromo-1-(2-chloroethyl)-4-methoxybenzene
SMILESCOc1ccc(CCCl)c(Br)c1
InChIInChI=1S/C9H10BrClO/c1-12-8-3-2-7(4-5-11)9(10)6-8/h2-3,6H,4-5H2,1H3
InChIKeyACXYNXGSHCQOKO-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(chloromethyl)-4-methoxybenzene
CID 18624207
3-(2-bromo-4-methoxyphenyl)propan-1-amine
CID 82622371
2-bromo-1-ethyl-4-methoxybenzene
CID 59138196
N-[2-(2-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 166424763
2-bromo-1-[5-(2-bromo-4-methoxyphenyl)-2,4-dimethylpentyl]-4-methoxybenzene
CID 21039854
2-bromo-4-methoxy-1-(2-methylpropyl)benzene
CID 59138230
2-(2-bromo-4-methoxyphenyl)ethanethioamide
CID 83321838
(2-bromo-4-methoxyphenyl)methanesulfinic acid
CID 174497645
2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene
CID 117221433
4-(2-bromo-4-methoxyphenyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 65306401
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-chloroethyl)-4-methoxybenzene?
The IUPAC name of 2-bromo-1-(2-chloroethyl)-4-methoxybenzene (CID 130534302) is 2-bromo-1-(2-chloroethyl)-4-methoxybenzene.
What is the SMILES notation for 2-bromo-1-(2-chloroethyl)-4-methoxybenzene?
The canonical SMILES for 2-bromo-1-(2-chloroethyl)-4-methoxybenzene is COc1ccc(CCCl)c(Br)c1.
What is the InChIKey of 2-bromo-1-(2-chloroethyl)-4-methoxybenzene?
The InChIKey is ACXYNXGSHCQOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO/c1-12-8-3-2-7(4-5-11)9(10)6-8/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-bromo-1-(2-chloroethyl)-4-methoxybenzene?
2-bromo-1-(2-chloroethyl)-4-methoxybenzene has a molecular weight of 249.53 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-chloroethyl)-4-methoxybenzene is sourced from PubChem (CID 130534302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).