2-bromobutanoic acid;hydrochloride

C4H8BrClO2 — CID 87779370

IUPAC2-bromobutanoic acid;hydrochloride
SMILESCCC(Br)C(=O)O.Cl
InChIInChI=1S/C4H7BrO2.ClH/c1-2-3(5)4(6)7;/h3H,2H2,1H3,(H,6,7);1H
InChIKeyHSALRUKTAURWOP-UHFFFAOYSA-N
MW203.46 g/mol
LogP1.67
Rot. Bonds2

About 2-bromobutanoic acid;hydrochloride

2-bromobutanoic acid;hydrochloride (PubChem CID 87779370) has the molecular formula C4H8BrClO2 and a molecular weight of 203.46 g/mol. Its IUPAC name is 2-bromobutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-bromobutanoic acid;hydrochloride
PubChem CID87779370
Molecular FormulaC4H8BrClO2
Molecular Weight203.46 g/mol
Exact Mass201.94
IUPAC Name2-bromobutanoic acid;hydrochloride
SMILESCCC(Br)C(=O)O.Cl
InChIInChI=1S/C4H7BrO2.ClH/c1-2-3(5)4(6)7;/h3H,2H2,1H3,(H,6,7);1H
InChIKeyHSALRUKTAURWOP-UHFFFAOYSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.46
LogP ≤ 51.67
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

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Frequently Asked Questions

What is the IUPAC name of 2-bromobutanoic acid;hydrochloride?
The IUPAC name of 2-bromobutanoic acid;hydrochloride (CID 87779370) is 2-bromobutanoic acid;hydrochloride.
What is the SMILES notation for 2-bromobutanoic acid;hydrochloride?
The canonical SMILES for 2-bromobutanoic acid;hydrochloride is CCC(Br)C(=O)O.Cl.
What is the InChIKey of 2-bromobutanoic acid;hydrochloride?
The InChIKey is HSALRUKTAURWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrO2.ClH/c1-2-3(5)4(6)7;/h3H,2H2,1H3,(H,6,7);1H.
What are the key properties of 2-bromobutanoic acid;hydrochloride?
2-bromobutanoic acid;hydrochloride has a molecular weight of 203.46 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobutanoic acid;hydrochloride is sourced from PubChem (CID 87779370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).