methyl 2-bromo-2-(3,5-dichlorophenyl)acetate

C9H7BrCl2O2 — CID 77174840

IUPACmethyl 2-bromo-2-(3,5-dichlorophenyl)acetate
SMILESCOC(=O)C(Br)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H7BrCl2O2/c1-14-9(13)8(10)5-2-6(11)4-7(12)3-5/h2-4,8H,1H3
InChIKeyMTNGEWNTIZIRIV-UHFFFAOYSA-N
MW297.96 g/mol
LogP3.60
Rot. Bonds2

About methyl 2-bromo-2-(3,5-dichlorophenyl)acetate

methyl 2-bromo-2-(3,5-dichlorophenyl)acetate (PubChem CID 77174840) has the molecular formula C9H7BrCl2O2 and a molecular weight of 297.96 g/mol. Its IUPAC name is methyl 2-bromo-2-(3,5-dichlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-(3,5-dichlorophenyl)acetate
PubChem CID77174840
Molecular FormulaC9H7BrCl2O2
Molecular Weight297.96 g/mol
Exact Mass295.90
IUPAC Namemethyl 2-bromo-2-(3,5-dichlorophenyl)acetate
SMILESCOC(=O)C(Br)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H7BrCl2O2/c1-14-9(13)8(10)5-2-6(11)4-7(12)3-5/h2-4,8H,1H3
InChIKeyMTNGEWNTIZIRIV-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.96
LogP ≤ 53.60
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-bromo-2-(3,5-difluorophenyl)acetate
CID 86589535
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209
methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate
CID 98077076
methyl 2-bromo-2-(5-chloro-2-methoxyphenyl)acetate
CID 82489876
methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
methyl 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate
CID 117305837
methyl (2S)-2-(3,5-dichloroanilino)propanoate
CID 26599088
methyl 4-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 121006519
methyl 2-(3,5-dichlorophenyl)-2-(prop-2-enylamino)acetate
CID 55063476
[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate
CID 96999053
1-bromo-1-(3-chloro-5-sulfanylphenyl)propan-2-one
CID 130953571

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-(3,5-dichlorophenyl)acetate?
The IUPAC name of methyl 2-bromo-2-(3,5-dichlorophenyl)acetate (CID 77174840) is methyl 2-bromo-2-(3,5-dichlorophenyl)acetate.
What is the SMILES notation for methyl 2-bromo-2-(3,5-dichlorophenyl)acetate?
The canonical SMILES for methyl 2-bromo-2-(3,5-dichlorophenyl)acetate is COC(=O)C(Br)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 2-bromo-2-(3,5-dichlorophenyl)acetate?
The InChIKey is MTNGEWNTIZIRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2O2/c1-14-9(13)8(10)5-2-6(11)4-7(12)3-5/h2-4,8H,1H3.
What are the key properties of methyl 2-bromo-2-(3,5-dichlorophenyl)acetate?
methyl 2-bromo-2-(3,5-dichlorophenyl)acetate has a molecular weight of 297.96 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-(3,5-dichlorophenyl)acetate is sourced from PubChem (CID 77174840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).