CID 172698071

C7H6NaO5 — CID 172698071

IUPAC—
SMILESC=CC(=O)O.O=C1C=CC(=O)O1.[Na]
InChIInChI=1S/C4H2O3.C3H4O2.Na/c5-3-1-2-4(6)7-3;1-2-3(4)5;/h1-2H;2H,1H2,(H,4,5);
InChIKeyCOZXHPAIYIALHT-UHFFFAOYSA-N
MW193.11 g/mol
LogP-0.50
Rot. Bonds1

About CID 172698071

CID 172698071 (PubChem CID 172698071) has the molecular formula C7H6NaO5 and a molecular weight of 193.11 g/mol.

Molecular Properties

Compound NameCID 172698071
PubChem CID172698071
Molecular FormulaC7H6NaO5
Molecular Weight193.11 g/mol
Exact Mass193.01
IUPAC Name—
SMILESC=CC(=O)O.O=C1C=CC(=O)O1.[Na]
InChIInChI=1S/C4H2O3.C3H4O2.Na/c5-3-1-2-4(6)7-3;1-2-3(4)5;/h1-2H;2H,1H2,(H,4,5);
InChIKeyCOZXHPAIYIALHT-UHFFFAOYSA-N
XLogP-0.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.11
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 18405815
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1-aminoethyl prop-2-enoate;furan-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of CID 172698071?
The IUPAC name of CID 172698071 (CID 172698071) is not available.
What is the SMILES notation for CID 172698071?
The canonical SMILES for CID 172698071 is C=CC(=O)O.O=C1C=CC(=O)O1.[Na].
What is the InChIKey of CID 172698071?
The InChIKey is COZXHPAIYIALHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2O3.C3H4O2.Na/c5-3-1-2-4(6)7-3;1-2-3(4)5;/h1-2H;2H,1H2,(H,4,5);.
What are the key properties of CID 172698071?
CID 172698071 has a molecular weight of 193.11 g/mol, XLogP of -0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172698071 is sourced from PubChem (CID 172698071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).