carbonochloridic acid;prop-1-en-2-olate

C4H6ClO3- — CID 172743448

IUPACcarbonochloridic acid;prop-1-en-2-olate
SMILESC=C(C)[O-].O=C(O)Cl
InChIInChI=1S/C3H6O.CHClO2/c1-3(2)4;2-1(3)4/h4H,1H2,2H3;(H,3,4)/p-1
InChIKeyMDSFXMXCMIIOQX-UHFFFAOYSA-M
MW137.54 g/mol
LogP0.78
Rot. Bonds

About carbonochloridic acid;prop-1-en-2-olate

carbonochloridic acid;prop-1-en-2-olate (PubChem CID 172743448) has the molecular formula C4H6ClO3- and a molecular weight of 137.54 g/mol. Its IUPAC name is carbonochloridic acid;prop-1-en-2-olate.

Molecular Properties

Compound Namecarbonochloridic acid;prop-1-en-2-olate
PubChem CID172743448
Molecular FormulaC4H6ClO3-
Molecular Weight137.54 g/mol
Exact Mass137.00
IUPAC Namecarbonochloridic acid;prop-1-en-2-olate
SMILESC=C(C)[O-].O=C(O)Cl
InChIInChI=1S/C3H6O.CHClO2/c1-3(2)4;2-1(3)4/h4H,1H2,2H3;(H,3,4)/p-1
InChIKeyMDSFXMXCMIIOQX-UHFFFAOYSA-M
XLogP0.78
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.54
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

propanoic acid;prop-1-en-2-olate
CID 172732515
2,3-dihydroxybutanedioic acid;bis(prop-1-en-2-olate)
CID 86603507
carbonochloridic acid;methanol
CID 159093381
bis(carbonochloridic acid);ethane
CID 175169391
2-methylprop-2-enoate
CID 19005746
potassium;prop-1-en-2-olate;hydrofluoride
CID 154632786
acetic acid;2-methylprop-1-ene
CID 139328555
acetic acid;2-chlorobuta-1,3-diene
CID 87071838
potassium;ethene;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 23715908
bis(2-methylprop-2-enoate);samarium
CID 175299700
bis(2-chloroprop-2-enoate);iron(2+)
CID 19736162
hexakis(2-methylprop-2-enoate);molybdenum
CID 173015670

Frequently Asked Questions

What is the IUPAC name of carbonochloridic acid;prop-1-en-2-olate?
The IUPAC name of carbonochloridic acid;prop-1-en-2-olate (CID 172743448) is carbonochloridic acid;prop-1-en-2-olate.
What is the SMILES notation for carbonochloridic acid;prop-1-en-2-olate?
The canonical SMILES for carbonochloridic acid;prop-1-en-2-olate is C=C(C)[O-].O=C(O)Cl.
What is the InChIKey of carbonochloridic acid;prop-1-en-2-olate?
The InChIKey is MDSFXMXCMIIOQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O.CHClO2/c1-3(2)4;2-1(3)4/h4H,1H2,2H3;(H,3,4)/p-1.
What are the key properties of carbonochloridic acid;prop-1-en-2-olate?
carbonochloridic acid;prop-1-en-2-olate has a molecular weight of 137.54 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonochloridic acid;prop-1-en-2-olate is sourced from PubChem (CID 172743448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).