4-chlorooxy-2,4-dioxobutanoic acid

C4H3ClO5 — CID 174309447

IUPAC4-chlorooxy-2,4-dioxobutanoic acid
SMILESO=C(CC(=O)C(=O)O)OCl
InChIInChI=1S/C4H3ClO5/c5-10-3(7)1-2(6)4(8)9/h1H2,(H,8,9)
InChIKeyKXROFGBVWHMWRU-UHFFFAOYSA-N
MW166.52 g/mol
LogP-0.27
Rot. Bonds3

About 4-chlorooxy-2,4-dioxobutanoic acid

4-chlorooxy-2,4-dioxobutanoic acid (PubChem CID 174309447) has the molecular formula C4H3ClO5 and a molecular weight of 166.52 g/mol. Its IUPAC name is 4-chlorooxy-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-chlorooxy-2,4-dioxobutanoic acid
PubChem CID174309447
Molecular FormulaC4H3ClO5
Molecular Weight166.52 g/mol
Exact Mass165.97
IUPAC Name4-chlorooxy-2,4-dioxobutanoic acid
SMILESO=C(CC(=O)C(=O)O)OCl
InChIInChI=1S/C4H3ClO5/c5-10-3(7)1-2(6)4(8)9/h1H2,(H,8,9)
InChIKeyKXROFGBVWHMWRU-UHFFFAOYSA-N
XLogP-0.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.52
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

chloro 3-chloro-3-oxopropanoate
CID 141429738
CID 158744301
CID 158744301
azane;2-oxobutanedioic acid
CID 173216121
acetic acid;alumane;2,4-dioxopentanoic acid
CID 175287698
(Z)-4,6-dioxohept-2-enedioic acid
CID 5280494
disodium bis(4-hydroxy-3,4-dioxobutanoate)
CID 133064842
bis(5-methyl-2,4-dioxohexanoic acid);ruthenium
CID 155643554
4-(4-iodophenoxy)-2,4-dioxobutanoic acid
CID 164747247
4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid
CID 155898897
2,4-dioxopentanoic acid;rhodium
CID 87833287
5-hydroxy-2,4-dioxopentanoic acid
CID 6326997
2,4-dioxopentanoic acid;gadolinium
CID 87456221

Frequently Asked Questions

What is the IUPAC name of 4-chlorooxy-2,4-dioxobutanoic acid?
The IUPAC name of 4-chlorooxy-2,4-dioxobutanoic acid (CID 174309447) is 4-chlorooxy-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-chlorooxy-2,4-dioxobutanoic acid?
The canonical SMILES for 4-chlorooxy-2,4-dioxobutanoic acid is O=C(CC(=O)C(=O)O)OCl.
What is the InChIKey of 4-chlorooxy-2,4-dioxobutanoic acid?
The InChIKey is KXROFGBVWHMWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClO5/c5-10-3(7)1-2(6)4(8)9/h1H2,(H,8,9).
What are the key properties of 4-chlorooxy-2,4-dioxobutanoic acid?
4-chlorooxy-2,4-dioxobutanoic acid has a molecular weight of 166.52 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorooxy-2,4-dioxobutanoic acid is sourced from PubChem (CID 174309447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).