4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid

C14H13NO5 — CID 163359341

IUPAC4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid
SMILESCC1CCc2cc(O)cc3c(O)c(C(=O)O)c(=O)n1c23
InChIInChI=1S/C14H13NO5/c1-6-2-3-7-4-8(16)5-9-11(7)15(6)13(18)10(12(9)17)14(19)20/h4-6,16-17H,2-3H2,1H3,(H,19,20)
InChIKeyLQBUMTBNYOWQNJ-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.62
Rot. Bonds1

About 4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid

4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid (PubChem CID 163359341) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid
PubChem CID163359341
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid
SMILESCC1CCc2cc(O)cc3c(O)c(C(=O)O)c(=O)n1c23
InChIInChI=1S/C14H13NO5/c1-6-2-3-7-4-8(16)5-9-11(7)15(6)13(18)10(12(9)17)14(19)20/h4-6,16-17H,2-3H2,1H3,(H,19,20)
InChIKeyLQBUMTBNYOWQNJ-UHFFFAOYSA-N
XLogP1.62
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid?
The IUPAC name of 4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid (CID 163359341) is 4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid.
What is the SMILES notation for 4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid?
The canonical SMILES for 4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid is CC1CCc2cc(O)cc3c(O)c(C(=O)O)c(=O)n1c23.
What is the InChIKey of 4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid?
The InChIKey is LQBUMTBNYOWQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-6-2-3-7-4-8(16)5-9-11(7)15(6)13(18)10(12(9)17)14(19)20/h4-6,16-17H,2-3H2,1H3,(H,19,20).
What are the key properties of 4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid?
4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 1.62, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid is sourced from PubChem (CID 163359341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).