4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate

C8H4O5-2 — CID 54740357

IUPAC4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate
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-2
InChIKeyZGKNMKBZOSTFCB-UHFFFAOYSA-L
MW180.11 g/mol
LogP-1.11
Rot. Bonds1

About 4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate

4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate (PubChem CID 54740357) has the molecular formula C8H4O5-2 and a molecular weight of 180.11 g/mol. Its IUPAC name is 4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate.

Molecular Properties

Compound Name4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate
PubChem CID54740357
Molecular FormulaC8H4O5-2
Molecular Weight180.11 g/mol
Exact Mass180.01
IUPAC Name4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate
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-2
InChIKeyZGKNMKBZOSTFCB-UHFFFAOYSA-L
XLogP-1.11
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.11
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate?
The IUPAC name of 4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate (CID 54740357) is 4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate.
What is the SMILES notation for 4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate?
The canonical SMILES for 4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate is O=C(O)c1cc([O-])c([O-])cc(=O)c1.
What is the InChIKey of 4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate?
The InChIKey is ZGKNMKBZOSTFCB-UHFFFAOYSA-L. 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-2.
What are the key properties of 4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate?
4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate has a molecular weight of 180.11 g/mol, XLogP of -1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-6-oxocyclohepta-2,4,7-triene-1,2-diolate is sourced from PubChem (CID 54740357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).