8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid

C11H12N4O3 — CID 67455630

IUPAC8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid
SMILESO=C(O)N1CCc2nc3cc[nH]n3c(=O)c2CC1
InChIInChI=1S/C11H12N4O3/c16-10-7-2-5-14(11(17)18)6-3-8(7)13-9-1-4-12-15(9)10/h1,4,12H,2-3,5-6H2,(H,17,18)
InChIKeyFCYBDLPEFURHLX-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.10
Rot. Bonds

About 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid

8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid (PubChem CID 67455630) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid.

Molecular Properties

Compound Name8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid
PubChem CID67455630
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid
SMILESO=C(O)N1CCc2nc3cc[nH]n3c(=O)c2CC1
InChIInChI=1S/C11H12N4O3/c16-10-7-2-5-14(11(17)18)6-3-8(7)13-9-1-4-12-15(9)10/h1,4,12H,2-3,5-6H2,(H,17,18)
InChIKeyFCYBDLPEFURHLX-UHFFFAOYSA-N
XLogP0.10
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid?
The IUPAC name of 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid (CID 67455630) is 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid.
What is the SMILES notation for 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid?
The canonical SMILES for 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid is O=C(O)N1CCc2nc3cc[nH]n3c(=O)c2CC1.
What is the InChIKey of 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid?
The InChIKey is FCYBDLPEFURHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c16-10-7-2-5-14(11(17)18)6-3-8(7)13-9-1-4-12-15(9)10/h1,4,12H,2-3,5-6H2,(H,17,18).
What are the key properties of 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid?
8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 0.10, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid is sourced from PubChem (CID 67455630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).