methyl 2-(2,3-dibromo-5-chlorophenyl)acetate

C9H7Br2ClO2 — CID 171033944

IUPACmethyl 2-(2,3-dibromo-5-chlorophenyl)acetate
SMILESCOC(=O)Cc1cc(Cl)cc(Br)c1Br
InChIInChI=1S/C9H7Br2ClO2/c1-14-8(13)3-5-2-6(12)4-7(10)9(5)11/h2,4H,3H2,1H3
InChIKeySTAKYYSFPOULCZ-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.58
Rot. Bonds2

About methyl 2-(2,3-dibromo-5-chlorophenyl)acetate

methyl 2-(2,3-dibromo-5-chlorophenyl)acetate (PubChem CID 171033944) has the molecular formula C9H7Br2ClO2 and a molecular weight of 342.41 g/mol. Its IUPAC name is methyl 2-(2,3-dibromo-5-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,3-dibromo-5-chlorophenyl)acetate
PubChem CID171033944
Molecular FormulaC9H7Br2ClO2
Molecular Weight342.41 g/mol
Exact Mass339.85
IUPAC Namemethyl 2-(2,3-dibromo-5-chlorophenyl)acetate
SMILESCOC(=O)Cc1cc(Cl)cc(Br)c1Br
InChIInChI=1S/C9H7Br2ClO2/c1-14-8(13)3-5-2-6(12)4-7(10)9(5)11/h2,4H,3H2,1H3
InChIKeySTAKYYSFPOULCZ-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,3-dibromo-5-chlorophenyl)acetate
CID 171033815
methyl 2-(2,5-dibromo-3-chlorophenyl)acetate
CID 171033937
methyl 2-(2,5-dichloro-3-hydroxyphenyl)acetate
CID 130779138
methyl 2-(3,5-dichloro-2-fluorophenyl)acetate
CID 121228358
methyl 2-(3-amino-2,5-dibromophenyl)acetate
CID 131482485
methyl 2-(3,5-dichloro-2-nitrophenyl)acetate
CID 134890332
methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate
CID 171027468
methyl 2-(3-bromo-2-chloro-4-pyridinyl)acetate
CID 130923502
methyl 2-(3-bromo-2-chloro-4-iodophenyl)acetate
CID 171027522
methyl 2-(3-bromo-2,4-difluorophenyl)acetate
CID 131171218
methyl 2-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]acetate
CID 43423225
methyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate
CID 154091965

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dibromo-5-chlorophenyl)acetate?
The IUPAC name of methyl 2-(2,3-dibromo-5-chlorophenyl)acetate (CID 171033944) is methyl 2-(2,3-dibromo-5-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-(2,3-dibromo-5-chlorophenyl)acetate?
The canonical SMILES for methyl 2-(2,3-dibromo-5-chlorophenyl)acetate is COC(=O)Cc1cc(Cl)cc(Br)c1Br.
What is the InChIKey of methyl 2-(2,3-dibromo-5-chlorophenyl)acetate?
The InChIKey is STAKYYSFPOULCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2ClO2/c1-14-8(13)3-5-2-6(12)4-7(10)9(5)11/h2,4H,3H2,1H3.
What are the key properties of methyl 2-(2,3-dibromo-5-chlorophenyl)acetate?
methyl 2-(2,3-dibromo-5-chlorophenyl)acetate has a molecular weight of 342.41 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dibromo-5-chlorophenyl)acetate is sourced from PubChem (CID 171033944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).