acetic acid;2-chloro-2-oxoacetic acid

C4H5ClO5 — CID 162320827

IUPACacetic acid;2-chloro-2-oxoacetic acid
SMILESCC(=O)O.O=C(O)C(=O)Cl
InChIInChI=1S/C2HClO3.C2H4O2/c3-1(4)2(5)6;1-2(3)4/h(H,5,6);1H3,(H,3,4)
InChIKeyVPXFWEXCARQKRZ-UHFFFAOYSA-N
MW168.53 g/mol
LogP-0.07
Rot. Bonds1

About acetic acid;2-chloro-2-oxoacetic acid

acetic acid;2-chloro-2-oxoacetic acid (PubChem CID 162320827) has the molecular formula C4H5ClO5 and a molecular weight of 168.53 g/mol. Its IUPAC name is acetic acid;2-chloro-2-oxoacetic acid.

Molecular Properties

Compound Nameacetic acid;2-chloro-2-oxoacetic acid
PubChem CID162320827
Molecular FormulaC4H5ClO5
Molecular Weight168.53 g/mol
Exact Mass167.98
IUPAC Nameacetic acid;2-chloro-2-oxoacetic acid
SMILESCC(=O)O.O=C(O)C(=O)Cl
InChIInChI=1S/C2HClO3.C2H4O2/c3-1(4)2(5)6;1-2(3)4/h(H,5,6);1H3,(H,3,4)
InChIKeyVPXFWEXCARQKRZ-UHFFFAOYSA-N
XLogP-0.07
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.53
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid
CID 158444727
acetic acid;oxalic acid;hydrate
CID 175212371
acetic acid;stibane
CID 173054099
acetic acid;methanol
CID 173388753
acetic acid;ethane
CID 173226324
acetic acid;ethane
CID 173070051
acetic acid;cobalt
CID 54602348
acetic acid;cobalt
CID 59294242
acetic acid;nickel(2+)
CID 22169473
acetic acid;tris(yttrium)
CID 59994727
acetic acid;ruthenium
CID 175502908
acetic acid;vanadium
CID 173443465

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-chloro-2-oxoacetic acid?
The IUPAC name of acetic acid;2-chloro-2-oxoacetic acid (CID 162320827) is acetic acid;2-chloro-2-oxoacetic acid.
What is the SMILES notation for acetic acid;2-chloro-2-oxoacetic acid?
The canonical SMILES for acetic acid;2-chloro-2-oxoacetic acid is CC(=O)O.O=C(O)C(=O)Cl.
What is the InChIKey of acetic acid;2-chloro-2-oxoacetic acid?
The InChIKey is VPXFWEXCARQKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HClO3.C2H4O2/c3-1(4)2(5)6;1-2(3)4/h(H,5,6);1H3,(H,3,4).
What are the key properties of acetic acid;2-chloro-2-oxoacetic acid?
acetic acid;2-chloro-2-oxoacetic acid has a molecular weight of 168.53 g/mol, XLogP of -0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-chloro-2-oxoacetic acid is sourced from PubChem (CID 162320827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).