6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid

C7H5NO4 — CID 67312336

IUPAC6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1=CC(=O)C(=O)C=C1C(=O)O
InChIInChI=1S/C7H5NO4/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,8H2,(H,11,12)
InChIKeyAFYGQVSNKISVET-UHFFFAOYSA-N
MW167.12 g/mol
LogP-1.01
Rot. Bonds1

About 6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid

6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 67312336) has the molecular formula C7H5NO4 and a molecular weight of 167.12 g/mol. Its IUPAC name is 6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID67312336
Molecular FormulaC7H5NO4
Molecular Weight167.12 g/mol
Exact Mass167.02
IUPAC Name6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1=CC(=O)C(=O)C=C1C(=O)O
InChIInChI=1S/C7H5NO4/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,8H2,(H,11,12)
InChIKeyAFYGQVSNKISVET-UHFFFAOYSA-N
XLogP-1.01
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid (CID 67312336) is 6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid is NC1=CC(=O)C(=O)C=C1C(=O)O.
What is the InChIKey of 6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is AFYGQVSNKISVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,8H2,(H,11,12).
What are the key properties of 6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid?
6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 167.12 g/mol, XLogP of -1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 67312336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).