methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate

C10H9BrCl2O2 — CID 107618014

IUPACmethyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate
SMILESCOC(=O)C(Cl)Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H9BrCl2O2/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9H,5H2,1H3
InChIKeyBXGSGHOYJNNELP-UHFFFAOYSA-N
MW311.99 g/mol
LogP3.43
Rot. Bonds3

About methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate

methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate (PubChem CID 107618014) has the molecular formula C10H9BrCl2O2 and a molecular weight of 311.99 g/mol. Its IUPAC name is methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate
PubChem CID107618014
Molecular FormulaC10H9BrCl2O2
Molecular Weight311.99 g/mol
Exact Mass309.92
IUPAC Namemethyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate
SMILESCOC(=O)C(Cl)Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H9BrCl2O2/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9H,5H2,1H3
InChIKeyBXGSGHOYJNNELP-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.99
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
methyl 2-chloro-3-(4-propylphenyl)propanoate
CID 83194984
methyl 2-chloro-3-(4-ethylphenyl)propanoate
CID 79021615
3-(4-bromo-3-chlorophenyl)-2-methylpropanoic acid
CID 83745272
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
(2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine
CID 130730966
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
CID 68768672
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate
CID 103492991
3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid
CID 82054766

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate?
The IUPAC name of methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate (CID 107618014) is methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate.
What is the SMILES notation for methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate?
The canonical SMILES for methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate is COC(=O)C(Cl)Cc1ccc(Br)c(Cl)c1.
What is the InChIKey of methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate?
The InChIKey is BXGSGHOYJNNELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2O2/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9H,5H2,1H3.
What are the key properties of methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate?
methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate has a molecular weight of 311.99 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate is sourced from PubChem (CID 107618014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).