5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate

C8H5O5- — CID 86289381

IUPAC5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate
SMILESO=C(O)c1cc(O)c([O-])cc(=O)c1
InChIInChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13)/p-1
InChIKeyZGKNMKBZOSTFCB-UHFFFAOYSA-M
MW181.12 g/mol
LogP-0.48
Rot. Bonds1

About 5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate

5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate (PubChem CID 86289381) has the molecular formula C8H5O5- and a molecular weight of 181.12 g/mol. Its IUPAC name is 5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate.

Molecular Properties

Compound Name5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate
PubChem CID86289381
Molecular FormulaC8H5O5-
Molecular Weight181.12 g/mol
Exact Mass181.01
IUPAC Name5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate
SMILESO=C(O)c1cc(O)c([O-])cc(=O)c1
InChIInChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13)/p-1
InChIKeyZGKNMKBZOSTFCB-UHFFFAOYSA-M
XLogP-0.48
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate?
The IUPAC name of 5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate (CID 86289381) is 5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate.
What is the SMILES notation for 5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate?
The canonical SMILES for 5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate is O=C(O)c1cc(O)c([O-])cc(=O)c1.
What is the InChIKey of 5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate?
The InChIKey is ZGKNMKBZOSTFCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13)/p-1.
What are the key properties of 5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate?
5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate has a molecular weight of 181.12 g/mol, XLogP of -0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate is sourced from PubChem (CID 86289381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).