2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid

C12H12Br2O4 — CID 135740698

IUPAC2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Br)c1ccc(C(O)C(=O)O)cc1CBr
InChIInChI=1S/C12H12Br2O4/c1-6(15)10(14)9-3-2-7(4-8(9)5-13)11(16)12(17)18/h2-4,10-11,16H,5H2,1H3,(H,17,18)
InChIKeyNBEIZTDPMZKTBR-UHFFFAOYSA-N
MW380.03 g/mol
LogP2.72
Rot. Bonds5

About 2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 135740698) has the molecular formula C12H12Br2O4 and a molecular weight of 380.03 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID135740698
Molecular FormulaC12H12Br2O4
Molecular Weight380.03 g/mol
Exact Mass377.91
IUPAC Name2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Br)c1ccc(C(O)C(=O)O)cc1CBr
InChIInChI=1S/C12H12Br2O4/c1-6(15)10(14)9-3-2-7(4-8(9)5-13)11(16)12(17)18/h2-4,10-11,16H,5H2,1H3,(H,17,18)
InChIKeyNBEIZTDPMZKTBR-UHFFFAOYSA-N
XLogP2.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.03
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(bromomethyl)-5-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656336
2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656096
2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656269
2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 118835510
1-bromo-1-[2-(bromomethyl)-5-(difluoromethyl)phenyl]propan-2-one
CID 131507338
3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656260
2-[5-(1-bromo-2-oxopropyl)-2-(chloromethyl)phenyl]-2-hydroxyacetic acid
CID 135740720
2-[2-(1-bromo-2-oxopropyl)-5-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741136
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656277
2-[2-(1-bromo-2-oxopropyl)-5-ethylphenyl]acetic acid
CID 170837279
1-bromo-1-[2-(bromomethyl)-5-methylphenyl]propan-2-one
CID 131215304

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 135740698) is 2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid is CC(=O)C(Br)c1ccc(C(O)C(=O)O)cc1CBr.
What is the InChIKey of 2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is NBEIZTDPMZKTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O4/c1-6(15)10(14)9-3-2-7(4-8(9)5-13)11(16)12(17)18/h2-4,10-11,16H,5H2,1H3,(H,17,18).
What are the key properties of 2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 380.03 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135740698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).