6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C7H6N4O4 — CID 57288701

IUPAC6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES[N-]=[N+]=NC1C(=O)N2C(C(=O)O)C(=O)CC12
InChIInChI=1S/C7H6N4O4/c8-10-9-4-2-1-3(12)5(7(14)15)11(2)6(4)13/h2,4-5H,1H2,(H,14,15)
InChIKeyXOTYEDXPXNVFET-UHFFFAOYSA-N
MW210.15 g/mol
LogP-0.70
Rot. Bonds2

About 6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57288701) has the molecular formula C7H6N4O4 and a molecular weight of 210.15 g/mol. Its IUPAC name is 6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57288701
Molecular FormulaC7H6N4O4
Molecular Weight210.15 g/mol
Exact Mass210.04
IUPAC Name6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES[N-]=[N+]=NC1C(=O)N2C(C(=O)O)C(=O)CC12
InChIInChI=1S/C7H6N4O4/c8-10-9-4-2-1-3(12)5(7(14)15)11(2)6(4)13/h2,4-5H,1H2,(H,14,15)
InChIKeyXOTYEDXPXNVFET-UHFFFAOYSA-N
XLogP-0.70
TPSA123.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-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-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57288701) is 6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is [N-]=[N+]=NC1C(=O)N2C(C(=O)O)C(=O)CC12.
What is the InChIKey of 6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XOTYEDXPXNVFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O4/c8-10-9-4-2-1-3(12)5(7(14)15)11(2)6(4)13/h2,4-5H,1H2,(H,14,15).
What are the key properties of 6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 210.15 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57288701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).