2-bromo-2-chloropropanoic acid

C3H4BrClO2 — CID 523004

IUPAC2-bromo-2-chloropropanoic acid
SMILESCC(Cl)(Br)C(=O)O
InChIInChI=1S/C3H4BrClO2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
InChIKeyDQCULHMEDFODNL-UHFFFAOYSA-N
MW187.42 g/mol
LogP1.42
Rot. Bonds1

About 2-bromo-2-chloropropanoic acid

2-bromo-2-chloropropanoic acid (PubChem CID 523004) has the molecular formula C3H4BrClO2 and a molecular weight of 187.42 g/mol. Its IUPAC name is 2-bromo-2-chloropropanoic acid.

Molecular Properties

Compound Name2-bromo-2-chloropropanoic acid
PubChem CID523004
Molecular FormulaC3H4BrClO2
Molecular Weight187.42 g/mol
Exact Mass185.91
IUPAC Name2-bromo-2-chloropropanoic acid
SMILESCC(Cl)(Br)C(=O)O
InChIInChI=1S/C3H4BrClO2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
InChIKeyDQCULHMEDFODNL-UHFFFAOYSA-N
XLogP1.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-methylpropanoic acid
CID 159388254
2-bromo-2-hydroxypropanoic acid
CID 88707429
2-chloro-2-hydroxypropanoic acid;silver
CID 175606695
methyl 2-bromo-2-chloropropanoate
CID 11052670
2,3-dibromo-2,3-dimethylbutanoic acid
CID 91080552
2,2,3-trichloro-3-methylbutanoic acid
CID 54283694
2,2-dimethylpropanoic acid
CID 87781698
2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid
CID 57162735
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
tetramethylazanium;2,2,2-trichloroacetic acid
CID 19752148

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chloropropanoic acid?
The IUPAC name of 2-bromo-2-chloropropanoic acid (CID 523004) is 2-bromo-2-chloropropanoic acid.
What is the SMILES notation for 2-bromo-2-chloropropanoic acid?
The canonical SMILES for 2-bromo-2-chloropropanoic acid is CC(Cl)(Br)C(=O)O.
What is the InChIKey of 2-bromo-2-chloropropanoic acid?
The InChIKey is DQCULHMEDFODNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrClO2/c1-3(4,5)2(6)7/h1H3,(H,6,7).
What are the key properties of 2-bromo-2-chloropropanoic acid?
2-bromo-2-chloropropanoic acid has a molecular weight of 187.42 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-chloropropanoic acid is sourced from PubChem (CID 523004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).