3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C14H13NO4 — CID 53212992

IUPAC3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCc1ccc2c3c1c(=O)c(C(=O)O)cn3CC(C)O2
InChIInChI=1S/C14H13NO4/c1-7-3-4-10-12-11(7)13(16)9(14(17)18)6-15(12)5-8(2)19-10/h3-4,6,8H,5H2,1-2H3,(H,17,18)
InChIKeyUVBBJTGIMFICLK-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.79
Rot. Bonds1

About 3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 53212992) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID53212992
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCc1ccc2c3c1c(=O)c(C(=O)O)cn3CC(C)O2
InChIInChI=1S/C14H13NO4/c1-7-3-4-10-12-11(7)13(16)9(14(17)18)6-15(12)5-8(2)19-10/h3-4,6,8H,5H2,1-2H3,(H,17,18)
InChIKeyUVBBJTGIMFICLK-UHFFFAOYSA-N
XLogP1.79
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of 3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 53212992) is 3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for 3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for 3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is Cc1ccc2c3c1c(=O)c(C(=O)O)cn3CC(C)O2.
What is the InChIKey of 3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is UVBBJTGIMFICLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-7-3-4-10-12-11(7)13(16)9(14(17)18)6-15(12)5-8(2)19-10/h3-4,6,8H,5H2,1-2H3,(H,17,18).
What are the key properties of 3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 53212992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).