methyl 3-(2,2-dibromoacetyl)benzoate

C10H8Br2O3 — CID 87976251

IUPACmethyl 3-(2,2-dibromoacetyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)C(Br)Br)c1
InChIInChI=1S/C10H8Br2O3/c1-15-10(14)7-4-2-3-6(5-7)8(13)9(11)12/h2-5,9H,1H3
InChIKeyDVXDEXLEBZYZJR-UHFFFAOYSA-N
MW335.98 g/mol
LogP2.77
Rot. Bonds3

About methyl 3-(2,2-dibromoacetyl)benzoate

methyl 3-(2,2-dibromoacetyl)benzoate (PubChem CID 87976251) has the molecular formula C10H8Br2O3 and a molecular weight of 335.98 g/mol. Its IUPAC name is methyl 3-(2,2-dibromoacetyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dibromoacetyl)benzoate
PubChem CID87976251
Molecular FormulaC10H8Br2O3
Molecular Weight335.98 g/mol
Exact Mass333.88
IUPAC Namemethyl 3-(2,2-dibromoacetyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)C(Br)Br)c1
InChIInChI=1S/C10H8Br2O3/c1-15-10(14)7-4-2-3-6(5-7)8(13)9(11)12/h2-5,9H,1H3
InChIKeyDVXDEXLEBZYZJR-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.98
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 70265363
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CID 159558349
methyl 3-[(2R)-2-bromopentanoyl]benzoate
CID 129390441
azane;dimethyl benzene-1,3-dicarboxylate;hydron
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methyl 3-(dibromomethyl)benzoate
CID 11174289
methyl 3-acetylbenzoate
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methyl 3-methoxycarbothioylbenzoate
CID 141161922
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
methyl 3-(3-bromopropanoyl)benzoate
CID 90976878
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CID 52984160

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dibromoacetyl)benzoate?
The IUPAC name of methyl 3-(2,2-dibromoacetyl)benzoate (CID 87976251) is methyl 3-(2,2-dibromoacetyl)benzoate.
What is the SMILES notation for methyl 3-(2,2-dibromoacetyl)benzoate?
The canonical SMILES for methyl 3-(2,2-dibromoacetyl)benzoate is COC(=O)c1cccc(C(=O)C(Br)Br)c1.
What is the InChIKey of methyl 3-(2,2-dibromoacetyl)benzoate?
The InChIKey is DVXDEXLEBZYZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2O3/c1-15-10(14)7-4-2-3-6(5-7)8(13)9(11)12/h2-5,9H,1H3.
What are the key properties of methyl 3-(2,2-dibromoacetyl)benzoate?
methyl 3-(2,2-dibromoacetyl)benzoate has a molecular weight of 335.98 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dibromoacetyl)benzoate is sourced from PubChem (CID 87976251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).