dicarbonochloridoyl propanedioate

C5H2Cl2O6 — CID 175494623

IUPACdicarbonochloridoyl propanedioate
SMILESO=C(Cl)OC(=O)CC(=O)OC(=O)Cl
InChIInChI=1S/C5H2Cl2O6/c6-4(10)12-2(8)1-3(9)13-5(7)11/h1H2
InChIKeyKJRZZMLXANHVHC-UHFFFAOYSA-N
MW228.97 g/mol
LogP1.18
Rot. Bonds2

About dicarbonochloridoyl propanedioate

dicarbonochloridoyl propanedioate (PubChem CID 175494623) has the molecular formula C5H2Cl2O6 and a molecular weight of 228.97 g/mol. Its IUPAC name is dicarbonochloridoyl propanedioate.

Molecular Properties

Compound Namedicarbonochloridoyl propanedioate
PubChem CID175494623
Molecular FormulaC5H2Cl2O6
Molecular Weight228.97 g/mol
Exact Mass227.92
IUPAC Namedicarbonochloridoyl propanedioate
SMILESO=C(Cl)OC(=O)CC(=O)OC(=O)Cl
InChIInChI=1S/C5H2Cl2O6/c6-4(10)12-2(8)1-3(9)13-5(7)11/h1H2
InChIKeyKJRZZMLXANHVHC-UHFFFAOYSA-N
XLogP1.18
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.97
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

carbonochloridoyl carbonochloridate
CID 15856549
1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate
CID 87700479
bis(dichloromethyl) propanedioate
CID 174898898
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
3-oxobutanoyl 3-oxobutanoate
CID 18751461
azane;methyl carbonochloridate
CID 126567257
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
chloro 3-chloro-3-oxopropanoate
CID 141429738
carbonochloridoyloxymethanedithioic acid
CID 88731419
1-O-benzyl 4-O-carbonochloridoyl butanedioate
CID 151626618
CID 87726616
CID 87726616
(2-chloroacetyl) 2-chloroacetate
CID 10946

Frequently Asked Questions

What is the IUPAC name of dicarbonochloridoyl propanedioate?
The IUPAC name of dicarbonochloridoyl propanedioate (CID 175494623) is dicarbonochloridoyl propanedioate.
What is the SMILES notation for dicarbonochloridoyl propanedioate?
The canonical SMILES for dicarbonochloridoyl propanedioate is O=C(Cl)OC(=O)CC(=O)OC(=O)Cl.
What is the InChIKey of dicarbonochloridoyl propanedioate?
The InChIKey is KJRZZMLXANHVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Cl2O6/c6-4(10)12-2(8)1-3(9)13-5(7)11/h1H2.
What are the key properties of dicarbonochloridoyl propanedioate?
dicarbonochloridoyl propanedioate has a molecular weight of 228.97 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicarbonochloridoyl propanedioate is sourced from PubChem (CID 175494623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).