2-fluorobenzoic acid;oxalic acid;hydrate

C9H9FO7 — CID 172785033

IUPAC2-fluorobenzoic acid;oxalic acid;hydrate
SMILESO.O=C(O)C(=O)O.O=C(O)c1ccccc1F
InChIInChI=1S/C7H5FO2.C2H2O4.H2O/c8-6-4-2-1-3-5(6)7(9)10;3-1(4)2(5)6;/h1-4H,(H,9,10);(H,3,4)(H,5,6);1H2
InChIKeyOTWIPNWESREQPR-UHFFFAOYSA-N
MW248.16 g/mol
LogP-0.15
Rot. Bonds1

About 2-fluorobenzoic acid;oxalic acid;hydrate

2-fluorobenzoic acid;oxalic acid;hydrate (PubChem CID 172785033) has the molecular formula C9H9FO7 and a molecular weight of 248.16 g/mol. Its IUPAC name is 2-fluorobenzoic acid;oxalic acid;hydrate.

Molecular Properties

Compound Name2-fluorobenzoic acid;oxalic acid;hydrate
PubChem CID172785033
Molecular FormulaC9H9FO7
Molecular Weight248.16 g/mol
Exact Mass248.03
IUPAC Name2-fluorobenzoic acid;oxalic acid;hydrate
SMILESO.O=C(O)C(=O)O.O=C(O)c1ccccc1F
InChIInChI=1S/C7H5FO2.C2H2O4.H2O/c8-6-4-2-1-3-5(6)7(9)10;3-1(4)2(5)6;/h1-4H,(H,9,10);(H,3,4)(H,5,6);1H2
InChIKeyOTWIPNWESREQPR-UHFFFAOYSA-N
XLogP-0.15
TPSA143.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-fluorobenzoic acid;oxalic acid;hydrate?
The IUPAC name of 2-fluorobenzoic acid;oxalic acid;hydrate (CID 172785033) is 2-fluorobenzoic acid;oxalic acid;hydrate.
What is the SMILES notation for 2-fluorobenzoic acid;oxalic acid;hydrate?
The canonical SMILES for 2-fluorobenzoic acid;oxalic acid;hydrate is O.O=C(O)C(=O)O.O=C(O)c1ccccc1F.
What is the InChIKey of 2-fluorobenzoic acid;oxalic acid;hydrate?
The InChIKey is OTWIPNWESREQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO2.C2H2O4.H2O/c8-6-4-2-1-3-5(6)7(9)10;3-1(4)2(5)6;/h1-4H,(H,9,10);(H,3,4)(H,5,6);1H2.
What are the key properties of 2-fluorobenzoic acid;oxalic acid;hydrate?
2-fluorobenzoic acid;oxalic acid;hydrate has a molecular weight of 248.16 g/mol, XLogP of -0.15, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobenzoic acid;oxalic acid;hydrate is sourced from PubChem (CID 172785033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).