azanium 3-chloro-4-hydroxy-4-oxobutanoate

C4H8ClNO4 — CID 88769059

IUPACazanium 3-chloro-4-hydroxy-4-oxobutanoate
SMILESO=C([O-])CC(Cl)C(=O)O.[NH4+]
InChIInChI=1S/C4H5ClO4.H3N/c5-2(4(8)9)1-3(6)7;/h2H,1H2,(H,6,7)(H,8,9);1H3
InChIKeyQKJAPEQWBYAOMM-UHFFFAOYSA-N
MW169.56 g/mol
LogP-0.81
Rot. Bonds3

About azanium 3-chloro-4-hydroxy-4-oxobutanoate

azanium 3-chloro-4-hydroxy-4-oxobutanoate (PubChem CID 88769059) has the molecular formula C4H8ClNO4 and a molecular weight of 169.56 g/mol. Its IUPAC name is azanium 3-chloro-4-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Nameazanium 3-chloro-4-hydroxy-4-oxobutanoate
PubChem CID88769059
Molecular FormulaC4H8ClNO4
Molecular Weight169.56 g/mol
Exact Mass169.01
IUPAC Nameazanium 3-chloro-4-hydroxy-4-oxobutanoate
SMILESO=C([O-])CC(Cl)C(=O)O.[NH4+]
InChIInChI=1S/C4H5ClO4.H3N/c5-2(4(8)9)1-3(6)7;/h2H,1H2,(H,6,7)(H,8,9);1H3
InChIKeyQKJAPEQWBYAOMM-UHFFFAOYSA-N
XLogP-0.81
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.56
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze azanium 3-chloro-4-hydroxy-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-methyl-4-oxohexanoic acid
CID 88681790
sodium 3,4-dihydroxy-4-oxobutanoate
CID 23678821
sodium (3S)-3,4-dihydroxy-4-oxobutanoate
CID 24802275
2,5,5-trichloropentanoic acid
CID 101279897
3,4-dihydroxy-4-oxobutanoate;tetramethylazanium
CID 139832074
azanium;sodium;(2S)-2-hydroxybutanedioate
CID 141157633
(3R)-4-bromo-3-hydroxybutanoate
CID 18610873
disodium;2,3-dihydroxybutanedioic acid;2-hydroxybutanedioate
CID 175410241
2,5-dichlorohexanoic acid
CID 101280267
2-chloropent-4-enoic acid
CID 20540306
(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate
CID 5459771
2-chloro-3-chlorosulfonylpropanoic acid
CID 130893069

Frequently Asked Questions

What is the IUPAC name of azanium 3-chloro-4-hydroxy-4-oxobutanoate?
The IUPAC name of azanium 3-chloro-4-hydroxy-4-oxobutanoate (CID 88769059) is azanium 3-chloro-4-hydroxy-4-oxobutanoate.
What is the SMILES notation for azanium 3-chloro-4-hydroxy-4-oxobutanoate?
The canonical SMILES for azanium 3-chloro-4-hydroxy-4-oxobutanoate is O=C([O-])CC(Cl)C(=O)O.[NH4+].
What is the InChIKey of azanium 3-chloro-4-hydroxy-4-oxobutanoate?
The InChIKey is QKJAPEQWBYAOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClO4.H3N/c5-2(4(8)9)1-3(6)7;/h2H,1H2,(H,6,7)(H,8,9);1H3.
What are the key properties of azanium 3-chloro-4-hydroxy-4-oxobutanoate?
azanium 3-chloro-4-hydroxy-4-oxobutanoate has a molecular weight of 169.56 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-chloro-4-hydroxy-4-oxobutanoate is sourced from PubChem (CID 88769059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).