CID 131880928

C9H8NaO3 — CID 131880928

IUPAC—
SMILESO=C(O)[C@@H]1O[C@H]1c1ccccc1.[Na]
InChIInChI=1S/C9H8O3.Na/c10-9(11)8-7(12-8)6-4-2-1-3-5-6;/h1-5,7-8H,(H,10,11);/t7-,8+;/m0./s1
InChIKeyZBQCKKUAWDHMIK-KZYPOYLOSA-N
MW187.15 g/mol
LogP0.83
Rot. Bonds2

About CID 131880928

CID 131880928 (PubChem CID 131880928) has the molecular formula C9H8NaO3 and a molecular weight of 187.15 g/mol.

Molecular Properties

Compound NameCID 131880928
PubChem CID131880928
Molecular FormulaC9H8NaO3
Molecular Weight187.15 g/mol
Exact Mass187.04
IUPAC Name—
SMILESO=C(O)[C@@H]1O[C@H]1c1ccccc1.[Na]
InChIInChI=1S/C9H8O3.Na/c10-9(11)8-7(12-8)6-4-2-1-3-5-6;/h1-5,7-8H,(H,10,11);/t7-,8+;/m0./s1
InChIKeyZBQCKKUAWDHMIK-KZYPOYLOSA-N
XLogP0.83
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 131880928?
The IUPAC name of CID 131880928 (CID 131880928) is not available.
What is the SMILES notation for CID 131880928?
The canonical SMILES for CID 131880928 is O=C(O)[C@@H]1O[C@H]1c1ccccc1.[Na].
What is the InChIKey of CID 131880928?
The InChIKey is ZBQCKKUAWDHMIK-KZYPOYLOSA-N. The full InChI is InChI=1S/C9H8O3.Na/c10-9(11)8-7(12-8)6-4-2-1-3-5-6;/h1-5,7-8H,(H,10,11);/t7-,8+;/m0./s1.
What are the key properties of CID 131880928?
CID 131880928 has a molecular weight of 187.15 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131880928 is sourced from PubChem (CID 131880928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).