5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid

C7H9NO6 — CID 129079655

IUPAC5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid
SMILESCCC1(C(=O)O)CC(=O)ONOC1=O
InChIInChI=1S/C7H9NO6/c1-2-7(5(10)11)3-4(9)13-8-14-6(7)12/h8H,2-3H2,1H3,(H,10,11)
InChIKeyIPMHECAABQCAJQ-UHFFFAOYSA-N
MW203.15 g/mol
LogP-0.62
Rot. Bonds2

About 5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid

5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid (PubChem CID 129079655) has the molecular formula C7H9NO6 and a molecular weight of 203.15 g/mol. Its IUPAC name is 5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid
PubChem CID129079655
Molecular FormulaC7H9NO6
Molecular Weight203.15 g/mol
Exact Mass203.04
IUPAC Name5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid
SMILESCCC1(C(=O)O)CC(=O)ONOC1=O
InChIInChI=1S/C7H9NO6/c1-2-7(5(10)11)3-4(9)13-8-14-6(7)12/h8H,2-3H2,1H3,(H,10,11)
InChIKeyIPMHECAABQCAJQ-UHFFFAOYSA-N
XLogP-0.62
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.15
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-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 5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid?
The IUPAC name of 5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid (CID 129079655) is 5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid.
What is the SMILES notation for 5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid?
The canonical SMILES for 5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid is CCC1(C(=O)O)CC(=O)ONOC1=O.
What is the InChIKey of 5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid?
The InChIKey is IPMHECAABQCAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO6/c1-2-7(5(10)11)3-4(9)13-8-14-6(7)12/h8H,2-3H2,1H3,(H,10,11).
What are the key properties of 5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid?
5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid has a molecular weight of 203.15 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid is sourced from PubChem (CID 129079655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).