1,4-dichloro-1,4-dihydroxybutane-2,3-dione

C4H4Cl2O4 — CID 54221971

IUPAC1,4-dichloro-1,4-dihydroxybutane-2,3-dione
SMILESO=C(C(=O)C(O)Cl)C(O)Cl
InChIInChI=1S/C4H4Cl2O4/c5-3(9)1(7)2(8)4(6)10/h3-4,9-10H
InChIKeyQDFXFUJUAGFASF-UHFFFAOYSA-N
MW186.98 g/mol
LogP-0.76
Rot. Bonds3

About 1,4-dichloro-1,4-dihydroxybutane-2,3-dione

1,4-dichloro-1,4-dihydroxybutane-2,3-dione (PubChem CID 54221971) has the molecular formula C4H4Cl2O4 and a molecular weight of 186.98 g/mol. Its IUPAC name is 1,4-dichloro-1,4-dihydroxybutane-2,3-dione.

Molecular Properties

Compound Name1,4-dichloro-1,4-dihydroxybutane-2,3-dione
PubChem CID54221971
Molecular FormulaC4H4Cl2O4
Molecular Weight186.98 g/mol
Exact Mass185.95
IUPAC Name1,4-dichloro-1,4-dihydroxybutane-2,3-dione
SMILESO=C(C(=O)C(O)Cl)C(O)Cl
InChIInChI=1S/C4H4Cl2O4/c5-3(9)1(7)2(8)4(6)10/h3-4,9-10H
InChIKeyQDFXFUJUAGFASF-UHFFFAOYSA-N
XLogP-0.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.98
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-chloropropanedioate
CID 19901306
disodium;2-chloropropanedioate
CID 118724292
4-chloro-4-hydroxy-3-oxobutanoyl chloride
CID 56615490
dichloromethanol;hydrate
CID 90388794
dichloromethanol;titanium
CID 150712352
1-chloroethyl 2-hydroxypropanoate
CID 151805922
propan-2-yl 2-chloro-2-hydroxyacetate
CID 174315880
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
(1-chloro-1-hydroxypropan-2-yl) acetate
CID 87865269
bis(2,2-dichloroacetic acid);dihydrochloride
CID 173211247
potassium;carbonic acid;chloroform;hydride
CID 173067298
1,1-dichloropropan-2-one
CID 10567

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-1,4-dihydroxybutane-2,3-dione?
The IUPAC name of 1,4-dichloro-1,4-dihydroxybutane-2,3-dione (CID 54221971) is 1,4-dichloro-1,4-dihydroxybutane-2,3-dione.
What is the SMILES notation for 1,4-dichloro-1,4-dihydroxybutane-2,3-dione?
The canonical SMILES for 1,4-dichloro-1,4-dihydroxybutane-2,3-dione is O=C(C(=O)C(O)Cl)C(O)Cl.
What is the InChIKey of 1,4-dichloro-1,4-dihydroxybutane-2,3-dione?
The InChIKey is QDFXFUJUAGFASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2O4/c5-3(9)1(7)2(8)4(6)10/h3-4,9-10H.
What are the key properties of 1,4-dichloro-1,4-dihydroxybutane-2,3-dione?
1,4-dichloro-1,4-dihydroxybutane-2,3-dione has a molecular weight of 186.98 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-1,4-dihydroxybutane-2,3-dione is sourced from PubChem (CID 54221971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).