2-[2-(bromomethyl)phenyl]-2-oxoacetic acid

C9H7BrO3 — CID 18629528

IUPAC2-[2-(bromomethyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccccc1CBr
InChIInChI=1S/C9H7BrO3/c10-5-6-3-1-2-4-7(6)8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyWIMFBBLTXJYYHA-UHFFFAOYSA-N
MW243.06 g/mol
LogP1.85
Rot. Bonds3

About 2-[2-(bromomethyl)phenyl]-2-oxoacetic acid

2-[2-(bromomethyl)phenyl]-2-oxoacetic acid (PubChem CID 18629528) has the molecular formula C9H7BrO3 and a molecular weight of 243.06 g/mol. Its IUPAC name is 2-[2-(bromomethyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(bromomethyl)phenyl]-2-oxoacetic acid
PubChem CID18629528
Molecular FormulaC9H7BrO3
Molecular Weight243.06 g/mol
Exact Mass241.96
IUPAC Name2-[2-(bromomethyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccccc1CBr
InChIInChI=1S/C9H7BrO3/c10-5-6-3-1-2-4-7(6)8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyWIMFBBLTXJYYHA-UHFFFAOYSA-N
XLogP1.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid
CID 174329046
2-(2-ethylphenyl)-2-oxoacetic acid;hydrate
CID 174608087
2-(2-oxalophenyl)-2-oxoacetic acid
CID 22610354
2-oxo-2-[2-(2-phenylethyl)phenyl]acetic acid
CID 19024124
1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
bromo 2-(bromomethyl)benzoate
CID 67515406
(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 22849200
(E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid
CID 67765035
1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one
CID 147132492
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
2-(2-bromophenyl)-2-oxoacetic acid
CID 4241115

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-(bromomethyl)phenyl]-2-oxoacetic acid (CID 18629528) is 2-[2-(bromomethyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(bromomethyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(bromomethyl)phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccccc1CBr.
What is the InChIKey of 2-[2-(bromomethyl)phenyl]-2-oxoacetic acid?
The InChIKey is WIMFBBLTXJYYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3/c10-5-6-3-1-2-4-7(6)8(11)9(12)13/h1-4H,5H2,(H,12,13).
What are the key properties of 2-[2-(bromomethyl)phenyl]-2-oxoacetic acid?
2-[2-(bromomethyl)phenyl]-2-oxoacetic acid has a molecular weight of 243.06 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 18629528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).