8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid

C11H12N2O4 — CID 82375635

IUPAC8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid
SMILESO=C(O)c1occ2c1N1CCCCC1C(=O)N2
InChIInChI=1S/C11H12N2O4/c14-10-7-3-1-2-4-13(7)8-6(12-10)5-17-9(8)11(15)16/h5,7H,1-4H2,(H,12,14)(H,15,16)
InChIKeyXGOAIVZTRZLTTB-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.29
Rot. Bonds1

About 8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid

8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid (PubChem CID 82375635) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid.

Molecular Properties

Compound Name8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid
PubChem CID82375635
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid
SMILESO=C(O)c1occ2c1N1CCCCC1C(=O)N2
InChIInChI=1S/C11H12N2O4/c14-10-7-3-1-2-4-13(7)8-6(12-10)5-17-9(8)11(15)16/h5,7H,1-4H2,(H,12,14)(H,15,16)
InChIKeyXGOAIVZTRZLTTB-UHFFFAOYSA-N
XLogP1.29
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid?
The IUPAC name of 8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid (CID 82375635) is 8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid.
What is the SMILES notation for 8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid?
The canonical SMILES for 8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid is O=C(O)c1occ2c1N1CCCCC1C(=O)N2.
What is the InChIKey of 8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid?
The InChIKey is XGOAIVZTRZLTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c14-10-7-3-1-2-4-13(7)8-6(12-10)5-17-9(8)11(15)16/h5,7H,1-4H2,(H,12,14)(H,15,16).
What are the key properties of 8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid?
8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid has a molecular weight of 236.23 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2,5-diene-3-carboxylic acid is sourced from PubChem (CID 82375635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).