5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid

C15H11N3O4 — CID 20779874

IUPAC5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1
InChIInChI=1S/C15H11N3O4/c19-14-8-2-1-3-9-12(8)18(7-6-16-14)13(17-9)10-4-5-11(22-10)15(20)21/h1-5H,6-7H2,(H,16,19)(H,20,21)
InChIKeyWPDUMKWMAANNJU-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.74
Rot. Bonds2

About 5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid

5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid (PubChem CID 20779874) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid
PubChem CID20779874
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1
InChIInChI=1S/C15H11N3O4/c19-14-8-2-1-3-9-12(8)18(7-6-16-14)13(17-9)10-4-5-11(22-10)15(20)21/h1-5H,6-7H2,(H,16,19)(H,20,21)
InChIKeyWPDUMKWMAANNJU-UHFFFAOYSA-N
XLogP1.74
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid?
The IUPAC name of 5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid (CID 20779874) is 5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid?
The canonical SMILES for 5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid is O=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.
What is the InChIKey of 5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid?
The InChIKey is WPDUMKWMAANNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c19-14-8-2-1-3-9-12(8)18(7-6-16-14)13(17-9)10-4-5-11(22-10)15(20)21/h1-5H,6-7H2,(H,16,19)(H,20,21).
What are the key properties of 5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid?
5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid is sourced from PubChem (CID 20779874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).