1,4-dioxocine-5-carboxylic acid

C7H6O4 — CID 144848843

IUPAC1,4-dioxocine-5-carboxylic acid
SMILESO=C(O)c1cccocco1
InChIInChI=1S/C7H6O4/c8-7(9)6-2-1-3-10-4-5-11-6/h1-5H,(H,8,9)/b3-1-,5-4-,6-2-
InChIKeyANAWGBSHVUUFCR-PQHYLLRASA-N
MW154.12 g/mol
LogP1.70
Rot. Bonds1

About 1,4-dioxocine-5-carboxylic acid

1,4-dioxocine-5-carboxylic acid (PubChem CID 144848843) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 1,4-dioxocine-5-carboxylic acid.

Molecular Properties

Compound Name1,4-dioxocine-5-carboxylic acid
PubChem CID144848843
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name1,4-dioxocine-5-carboxylic acid
SMILESO=C(O)c1cccocco1
InChIInChI=1S/C7H6O4/c8-7(9)6-2-1-3-10-4-5-11-6/h1-5H,(H,8,9)/b3-1-,5-4-,6-2-
InChIKeyANAWGBSHVUUFCR-PQHYLLRASA-N
XLogP1.70
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxocine-5-carboxylic acid?
The IUPAC name of 1,4-dioxocine-5-carboxylic acid (CID 144848843) is 1,4-dioxocine-5-carboxylic acid.
What is the SMILES notation for 1,4-dioxocine-5-carboxylic acid?
The canonical SMILES for 1,4-dioxocine-5-carboxylic acid is O=C(O)c1cccocco1.
What is the InChIKey of 1,4-dioxocine-5-carboxylic acid?
The InChIKey is ANAWGBSHVUUFCR-PQHYLLRASA-N. The full InChI is InChI=1S/C7H6O4/c8-7(9)6-2-1-3-10-4-5-11-6/h1-5H,(H,8,9)/b3-1-,5-4-,6-2-.
What are the key properties of 1,4-dioxocine-5-carboxylic acid?
1,4-dioxocine-5-carboxylic acid has a molecular weight of 154.12 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxocine-5-carboxylic acid is sourced from PubChem (CID 144848843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).