2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid

C11H10BrClO4 — CID 118992549

IUPAC2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCCl)c1cccc(Br)c1C(O)C(=O)O
InChIInChI=1S/C11H10BrClO4/c12-7-3-1-2-6(8(14)4-5-13)9(7)10(15)11(16)17/h1-3,10,15H,4-5H2,(H,16,17)
InChIKeyKLBOCSARLXDNNL-UHFFFAOYSA-N
MW321.55 g/mol
LogP2.38
Rot. Bonds5

About 2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid

2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid (PubChem CID 118992549) has the molecular formula C11H10BrClO4 and a molecular weight of 321.55 g/mol. Its IUPAC name is 2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
PubChem CID118992549
Molecular FormulaC11H10BrClO4
Molecular Weight321.55 g/mol
Exact Mass319.95
IUPAC Name2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCCl)c1cccc(Br)c1C(O)C(=O)O
InChIInChI=1S/C11H10BrClO4/c12-7-3-1-2-6(8(14)4-5-13)9(7)10(15)11(16)17/h1-3,10,15H,4-5H2,(H,16,17)
InChIKeyKLBOCSARLXDNNL-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 52.38
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-bromo-6-propanoylphenyl)-2-hydroxyacetic acid
CID 135741057
1-(3-bromo-2-ethylphenyl)-3-chloropropan-1-one
CID 118807664
1-(2-bromo-3-hydroxyphenyl)-3-chloropropan-1-one
CID 118801894
3-chloro-1-[3-chloro-2-(difluoromethyl)phenyl]propan-1-one
CID 134622923
1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 118809764
1-(2-bromo-3-fluorophenyl)-3-chloropropan-1-one
CID 118841332
2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid
CID 118813949
2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119015861
1-(7-bromo-1-benzothiophen-3-yl)-3-chloropropan-1-one
CID 104645888
2-[2-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 118825403
2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814149
2-[3-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 134657212

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid (CID 118992549) is 2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid is O=C(CCCl)c1cccc(Br)c1C(O)C(=O)O.
What is the InChIKey of 2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is KLBOCSARLXDNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO4/c12-7-3-1-2-6(8(14)4-5-13)9(7)10(15)11(16)17/h1-3,10,15H,4-5H2,(H,16,17).
What are the key properties of 2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid?
2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 321.55 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118992549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).