4-oxoniobenzoate

C7H6O3 — CID 3702506

IUPAC4-oxoniobenzoate
SMILESO=C([O-])c1ccc([OH2+])cc1
InChIInChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
InChIKeyFJKROLUGYXJWQN-UHFFFAOYSA-N
MW138.12 g/mol
LogP-0.51
Rot. Bonds1

About 4-oxoniobenzoate

4-oxoniobenzoate (PubChem CID 3702506) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 4-oxoniobenzoate.

Molecular Properties

Compound Name4-oxoniobenzoate
PubChem CID3702506
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name4-oxoniobenzoate
SMILESO=C([O-])c1ccc([OH2+])cc1
InChIInChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
InChIKeyFJKROLUGYXJWQN-UHFFFAOYSA-N
XLogP-0.51
TPSA63.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxoniobenzoate?
The IUPAC name of 4-oxoniobenzoate (CID 3702506) is 4-oxoniobenzoate.
What is the SMILES notation for 4-oxoniobenzoate?
The canonical SMILES for 4-oxoniobenzoate is O=C([O-])c1ccc([OH2+])cc1.
What is the InChIKey of 4-oxoniobenzoate?
The InChIKey is FJKROLUGYXJWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10).
What are the key properties of 4-oxoniobenzoate?
4-oxoniobenzoate has a molecular weight of 138.12 g/mol, XLogP of -0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxoniobenzoate is sourced from PubChem (CID 3702506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).