6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid

C10H9N3O3 — CID 123877142

IUPAC6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)NC(=O)C1CCN21
InChIInChI=1S/C10H9N3O3/c14-9-7-1-2-13(7)8-6(12-9)3-5(4-11-8)10(15)16/h3-4,7H,1-2H2,(H,12,14)(H,15,16)
InChIKeyVPOFDLKPOXEGFZ-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.31
Rot. Bonds1

About 6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid

6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid (PubChem CID 123877142) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid
PubChem CID123877142
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)NC(=O)C1CCN21
InChIInChI=1S/C10H9N3O3/c14-9-7-1-2-13(7)8-6(12-9)3-5(4-11-8)10(15)16/h3-4,7H,1-2H2,(H,12,14)(H,15,16)
InChIKeyVPOFDLKPOXEGFZ-UHFFFAOYSA-N
XLogP0.31
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid?
The IUPAC name of 6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid (CID 123877142) is 6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid.
What is the SMILES notation for 6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid?
The canonical SMILES for 6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid is O=C(O)c1cnc2c(c1)NC(=O)C1CCN21.
What is the InChIKey of 6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid?
The InChIKey is VPOFDLKPOXEGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c14-9-7-1-2-13(7)8-6(12-9)3-5(4-11-8)10(15)16/h3-4,7H,1-2H2,(H,12,14)(H,15,16).
What are the key properties of 6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid?
6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-10-carboxylic acid is sourced from PubChem (CID 123877142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).