methyl 2,2-dibromo-2-phenylacetate

C9H8Br2O2 — CID 59974916

IUPACmethyl 2,2-dibromo-2-phenylacetate
SMILESCOC(=O)C(Br)(Br)c1ccccc1
InChIInChI=1S/C9H8Br2O2/c1-13-8(12)9(10,11)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyQHGVLPBOUHFZHA-UHFFFAOYSA-N
MW307.97 g/mol
LogP2.80
Rot. Bonds2

About methyl 2,2-dibromo-2-phenylacetate

methyl 2,2-dibromo-2-phenylacetate (PubChem CID 59974916) has the molecular formula C9H8Br2O2 and a molecular weight of 307.97 g/mol. Its IUPAC name is methyl 2,2-dibromo-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2,2-dibromo-2-phenylacetate
PubChem CID59974916
Molecular FormulaC9H8Br2O2
Molecular Weight307.97 g/mol
Exact Mass305.89
IUPAC Namemethyl 2,2-dibromo-2-phenylacetate
SMILESCOC(=O)C(Br)(Br)c1ccccc1
InChIInChI=1S/C9H8Br2O2/c1-13-8(12)9(10,11)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyQHGVLPBOUHFZHA-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.97
LogP ≤ 52.80
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 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628
methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate
CID 125474496
methyl 2-methylsulfinyl-2,2-diphenylacetate
CID 68803988
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
methyl (2R)-2-amino-2-phenylpropanoate;hydrochloride
CID 141027321
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
butyl 2,2-dibromo-2-phenylacetate
CID 67401521
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl 2-methyl-2-phenylbutanoate
CID 562613
methyl 2-hydrazinyl-2-phenylpropanoate
CID 146190262
2,2-dibromo-2-phenylacetyl chloride
CID 56990356

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dibromo-2-phenylacetate?
The IUPAC name of methyl 2,2-dibromo-2-phenylacetate (CID 59974916) is methyl 2,2-dibromo-2-phenylacetate.
What is the SMILES notation for methyl 2,2-dibromo-2-phenylacetate?
The canonical SMILES for methyl 2,2-dibromo-2-phenylacetate is COC(=O)C(Br)(Br)c1ccccc1.
What is the InChIKey of methyl 2,2-dibromo-2-phenylacetate?
The InChIKey is QHGVLPBOUHFZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O2/c1-13-8(12)9(10,11)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of methyl 2,2-dibromo-2-phenylacetate?
methyl 2,2-dibromo-2-phenylacetate has a molecular weight of 307.97 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dibromo-2-phenylacetate is sourced from PubChem (CID 59974916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).