7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid

C11H11N3O2 — CID 22318764

IUPAC7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid
SMILESCC1Cc2[nH]cc(C(=O)O)c2-c2nccn21
InChIInChI=1S/C11H11N3O2/c1-6-4-8-9(7(5-13-8)11(15)16)10-12-2-3-14(6)10/h2-3,5-6,13H,4H2,1H3,(H,15,16)
InChIKeyDYPCZFLHZOQBHU-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.69
Rot. Bonds1

About 7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid

7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid (PubChem CID 22318764) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid.

Molecular Properties

Compound Name7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid
PubChem CID22318764
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid
SMILESCC1Cc2[nH]cc(C(=O)O)c2-c2nccn21
InChIInChI=1S/C11H11N3O2/c1-6-4-8-9(7(5-13-8)11(15)16)10-12-2-3-14(6)10/h2-3,5-6,13H,4H2,1H3,(H,15,16)
InChIKeyDYPCZFLHZOQBHU-UHFFFAOYSA-N
XLogP1.69
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid?
The IUPAC name of 7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid (CID 22318764) is 7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid.
What is the SMILES notation for 7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid?
The canonical SMILES for 7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid is CC1Cc2[nH]cc(C(=O)O)c2-c2nccn21.
What is the InChIKey of 7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid?
The InChIKey is DYPCZFLHZOQBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-6-4-8-9(7(5-13-8)11(15)16)10-12-2-3-14(6)10/h2-3,5-6,13H,4H2,1H3,(H,15,16).
What are the key properties of 7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid?
7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxylic acid is sourced from PubChem (CID 22318764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).