2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid

C12H9NO3 — CID 22556838

IUPAC2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cn2c3c(cccc13)CC2
InChIInChI=1S/C12H9NO3/c14-11(12(15)16)9-6-13-5-4-7-2-1-3-8(9)10(7)13/h1-3,6H,4-5H2,(H,15,16)
InChIKeyJYLSYCUBTHMSPP-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.46
Rot. Bonds2

About 2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid

2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid (PubChem CID 22556838) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid
PubChem CID22556838
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cn2c3c(cccc13)CC2
InChIInChI=1S/C12H9NO3/c14-11(12(15)16)9-6-13-5-4-7-2-1-3-8(9)10(7)13/h1-3,6H,4-5H2,(H,15,16)
InChIKeyJYLSYCUBTHMSPP-UHFFFAOYSA-N
XLogP1.46
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid?
The IUPAC name of 2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid (CID 22556838) is 2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid is O=C(O)C(=O)c1cn2c3c(cccc13)CC2.
What is the InChIKey of 2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid?
The InChIKey is JYLSYCUBTHMSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c14-11(12(15)16)9-6-13-5-4-7-2-1-3-8(9)10(7)13/h1-3,6H,4-5H2,(H,15,16).
What are the key properties of 2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid?
2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid has a molecular weight of 215.21 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid is sourced from PubChem (CID 22556838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).