CID 172860524

C2H7Cl3NaO4 — CID 172860524

IUPAC—
SMILESO.O.O.O=CC(Cl)(Cl)Cl.[Na]
InChIInChI=1S/C2HCl3O.Na.3H2O/c3-2(4,5)1-6;;;;/h1H;;3*1H2
InChIKeyZHDGEIZNHLFSPG-UHFFFAOYSA-N
MW224.42 g/mol
LogP-1.30
Rot. Bonds

About CID 172860524

CID 172860524 (PubChem CID 172860524) has the molecular formula C2H7Cl3NaO4 and a molecular weight of 224.42 g/mol.

Molecular Properties

Compound NameCID 172860524
PubChem CID172860524
Molecular FormulaC2H7Cl3NaO4
Molecular Weight224.42 g/mol
Exact Mass222.93
IUPAC Name—
SMILESO.O.O.O=CC(Cl)(Cl)Cl.[Na]
InChIInChI=1S/C2HCl3O.Na.3H2O/c3-2(4,5)1-6;;;;/h1H;;3*1H2
InChIKeyZHDGEIZNHLFSPG-UHFFFAOYSA-N
XLogP-1.30
TPSA111.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.42
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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bis(1H-pyrrole);rhodium;2,2,2-trichloroacetaldehyde
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CID 130025168
(2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde)
CID 173298655
pentylsilane;2,2,2-trichloroacetaldehyde
CID 173215496
ethyl carbamate;2,2,2-trichloroacetaldehyde
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2,2-dichlorobut-3-enal
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Frequently Asked Questions

What is the IUPAC name of CID 172860524?
The IUPAC name of CID 172860524 (CID 172860524) is not available.
What is the SMILES notation for CID 172860524?
The canonical SMILES for CID 172860524 is O.O.O.O=CC(Cl)(Cl)Cl.[Na].
What is the InChIKey of CID 172860524?
The InChIKey is ZHDGEIZNHLFSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HCl3O.Na.3H2O/c3-2(4,5)1-6;;;;/h1H;;3*1H2.
What are the key properties of CID 172860524?
CID 172860524 has a molecular weight of 224.42 g/mol, XLogP of -1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172860524 is sourced from PubChem (CID 172860524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).