3-bromo-4-oxobutanoic acid;hydrobromide

C4H6Br2O3 — CID 142656018

IUPAC3-bromo-4-oxobutanoic acid;hydrobromide
SMILESBr.O=CC(Br)CC(=O)O
InChIInChI=1S/C4H5BrO3.BrH/c5-3(2-6)1-4(7)8;/h2-3H,1H2,(H,7,8);1H
InChIKeyLWGBKJMTSKWDCX-UHFFFAOYSA-N
MW261.90 g/mol
LogP1.00
Rot. Bonds3

About 3-bromo-4-oxobutanoic acid;hydrobromide

3-bromo-4-oxobutanoic acid;hydrobromide (PubChem CID 142656018) has the molecular formula C4H6Br2O3 and a molecular weight of 261.90 g/mol. Its IUPAC name is 3-bromo-4-oxobutanoic acid;hydrobromide.

Molecular Properties

Compound Name3-bromo-4-oxobutanoic acid;hydrobromide
PubChem CID142656018
Molecular FormulaC4H6Br2O3
Molecular Weight261.90 g/mol
Exact Mass259.87
IUPAC Name3-bromo-4-oxobutanoic acid;hydrobromide
SMILESBr.O=CC(Br)CC(=O)O
InChIInChI=1S/C4H5BrO3.BrH/c5-3(2-6)1-4(7)8;/h2-3H,1H2,(H,7,8);1H
InChIKeyLWGBKJMTSKWDCX-UHFFFAOYSA-N
XLogP1.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.90
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-bromo-3-formyloxypropanoic acid
CID 153469297
3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid
CID 54490256
3-bromo-3-fluoropropanoic acid
CID 10986714
3-amino-3-bromopropanoic acid
CID 88756244
(2R)-2-bromobutanedioic acid
CID 6995506
sodium;(3S)-3-amino-4-oxobutanoic acid;hydride
CID 175446278
2-bromo-3-chloropropanal
CID 12688066
3-aminohex-5-enoic acid
CID 22142027
4-oxo-3-propan-2-yloxybutanoic acid
CID 177019127
3-bromo-4,4-dimethylpentanoic acid
CID 22471981
3-diethoxyphosphoryl-4-oxobutanoic acid
CID 175777470
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-oxobutanoic acid;hydrobromide?
The IUPAC name of 3-bromo-4-oxobutanoic acid;hydrobromide (CID 142656018) is 3-bromo-4-oxobutanoic acid;hydrobromide.
What is the SMILES notation for 3-bromo-4-oxobutanoic acid;hydrobromide?
The canonical SMILES for 3-bromo-4-oxobutanoic acid;hydrobromide is Br.O=CC(Br)CC(=O)O.
What is the InChIKey of 3-bromo-4-oxobutanoic acid;hydrobromide?
The InChIKey is LWGBKJMTSKWDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrO3.BrH/c5-3(2-6)1-4(7)8;/h2-3H,1H2,(H,7,8);1H.
What are the key properties of 3-bromo-4-oxobutanoic acid;hydrobromide?
3-bromo-4-oxobutanoic acid;hydrobromide has a molecular weight of 261.90 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-oxobutanoic acid;hydrobromide is sourced from PubChem (CID 142656018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).