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

C12H8ClNO4 — CID 20899756

IUPAC8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESO=C(O)c1cn2c3c(ccc(Cl)c3c1=O)OCC2
InChIInChI=1S/C12H8ClNO4/c13-7-1-2-8-10-9(7)11(15)6(12(16)17)5-14(10)3-4-18-8/h1-2,5H,3-4H2,(H,16,17)
InChIKeyJTYMOLJGHGZBEV-UHFFFAOYSA-N
MW265.65 g/mol
LogP1.75
Rot. Bonds1

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

8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 20899756) has the molecular formula C12H8ClNO4 and a molecular weight of 265.65 g/mol. Its IUPAC name is 8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID20899756
Molecular FormulaC12H8ClNO4
Molecular Weight265.65 g/mol
Exact Mass265.01
IUPAC Name8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESO=C(O)c1cn2c3c(ccc(Cl)c3c1=O)OCC2
InChIInChI=1S/C12H8ClNO4/c13-7-1-2-8-10-9(7)11(15)6(12(16)17)5-14(10)3-4-18-8/h1-2,5H,3-4H2,(H,16,17)
InChIKeyJTYMOLJGHGZBEV-UHFFFAOYSA-N
XLogP1.75
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.65
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-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 8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 20899756) is 8-chloro-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 8-chloro-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 8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is O=C(O)c1cn2c3c(ccc(Cl)c3c1=O)OCC2.
What is the InChIKey of 8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is JTYMOLJGHGZBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO4/c13-7-1-2-8-10-9(7)11(15)6(12(16)17)5-14(10)3-4-18-8/h1-2,5H,3-4H2,(H,16,17).
What are the key properties of 8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
8-chloro-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 265.65 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-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 20899756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).