2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid

C11H11N3O2 — CID 122672944

IUPAC2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid
SMILESCc1c2c(nc3c(C(=O)O)cnn13)CCC2
InChIInChI=1S/C11H11N3O2/c1-6-7-3-2-4-9(7)13-10-8(11(15)16)5-12-14(6)10/h5H,2-4H2,1H3,(H,15,16)
InChIKeyAYFVJVJEIWZPJV-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.22
Rot. Bonds1

About 2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid

2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid (PubChem CID 122672944) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid
PubChem CID122672944
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid
SMILESCc1c2c(nc3c(C(=O)O)cnn13)CCC2
InChIInChI=1S/C11H11N3O2/c1-6-7-3-2-4-9(7)13-10-8(11(15)16)5-12-14(6)10/h5H,2-4H2,1H3,(H,15,16)
InChIKeyAYFVJVJEIWZPJV-UHFFFAOYSA-N
XLogP1.22
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid?
The IUPAC name of 2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid (CID 122672944) is 2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid.
What is the SMILES notation for 2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid?
The canonical SMILES for 2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid is Cc1c2c(nc3c(C(=O)O)cnn13)CCC2.
What is the InChIKey of 2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid?
The InChIKey is AYFVJVJEIWZPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-6-7-3-2-4-9(7)13-10-8(11(15)16)5-12-14(6)10/h5H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid?
2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylic acid is sourced from PubChem (CID 122672944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).