5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid

C10H8N2O4 — CID 123452794

IUPAC5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid
SMILESO=C1CC(C(=O)O)C(=O)c2cccnc2N1
InChIInChI=1S/C10H8N2O4/c13-7-4-6(10(15)16)8(14)5-2-1-3-11-9(5)12-7/h1-3,6H,4H2,(H,15,16)(H,11,12,13)
InChIKeyHRXKLXMELXCBGZ-UHFFFAOYSA-N
MW220.18 g/mol
LogP0.31
Rot. Bonds1

About 5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid

5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid (PubChem CID 123452794) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid.

Molecular Properties

Compound Name5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid
PubChem CID123452794
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid
SMILESO=C1CC(C(=O)O)C(=O)c2cccnc2N1
InChIInChI=1S/C10H8N2O4/c13-7-4-6(10(15)16)8(14)5-2-1-3-11-9(5)12-7/h1-3,6H,4H2,(H,15,16)(H,11,12,13)
InChIKeyHRXKLXMELXCBGZ-UHFFFAOYSA-N
XLogP0.31
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid?
The IUPAC name of 5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid (CID 123452794) is 5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid.
What is the SMILES notation for 5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid?
The canonical SMILES for 5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid is O=C1CC(C(=O)O)C(=O)c2cccnc2N1.
What is the InChIKey of 5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid?
The InChIKey is HRXKLXMELXCBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c13-7-4-6(10(15)16)8(14)5-2-1-3-11-9(5)12-7/h1-3,6H,4H2,(H,15,16)(H,11,12,13).
What are the key properties of 5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid?
5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid has a molecular weight of 220.18 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dioxo-7,9-dihydro-6H-pyrido[2,3-b]azepine-6-carboxylic acid is sourced from PubChem (CID 123452794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).