4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid

C12H11N3O2 — CID 155341633

IUPAC4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid
SMILESO=C(O)N1C=CN2NC3=C(C=CC=CC3)C2=C1
InChIInChI=1S/C12H11N3O2/c16-12(17)14-6-7-15-11(8-14)9-4-2-1-3-5-10(9)13-15/h1-4,6-8,13H,5H2,(H,16,17)
InChIKeyKQZDAHRLCIUZDY-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.88
Rot. Bonds

About 4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid

4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid (PubChem CID 155341633) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid
PubChem CID155341633
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid
SMILESO=C(O)N1C=CN2NC3=C(C=CC=CC3)C2=C1
InChIInChI=1S/C12H11N3O2/c16-12(17)14-6-7-15-11(8-14)9-4-2-1-3-5-10(9)13-15/h1-4,6-8,13H,5H2,(H,16,17)
InChIKeyKQZDAHRLCIUZDY-UHFFFAOYSA-N
XLogP1.88
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid?
The IUPAC name of 4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid (CID 155341633) is 4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid.
What is the SMILES notation for 4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid?
The canonical SMILES for 4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid is O=C(O)N1C=CN2NC3=C(C=CC=CC3)C2=C1.
What is the InChIKey of 4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid?
The InChIKey is KQZDAHRLCIUZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-12(17)14-6-7-15-11(8-14)9-4-2-1-3-5-10(9)13-15/h1-4,6-8,13H,5H2,(H,16,17).
What are the key properties of 4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid?
4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid has a molecular weight of 229.24 g/mol, XLogP of 1.88, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,5,11,13-pentaene-4-carboxylic acid is sourced from PubChem (CID 155341633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).