7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid

C12H13N3O3 — CID 22224509

IUPAC7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid
SMILESCCOc1nc2nc(C(=O)O)cn2c2c1CCC2
InChIInChI=1S/C12H13N3O3/c1-2-18-10-7-4-3-5-9(7)15-6-8(11(16)17)13-12(15)14-10/h6H,2-5H2,1H3,(H,16,17)
InChIKeyUMZLEJUKBWEEJN-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.31
Rot. Bonds3

About 7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid

7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid (PubChem CID 22224509) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid
PubChem CID22224509
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid
SMILESCCOc1nc2nc(C(=O)O)cn2c2c1CCC2
InChIInChI=1S/C12H13N3O3/c1-2-18-10-7-4-3-5-9(7)15-6-8(11(16)17)13-12(15)14-10/h6H,2-5H2,1H3,(H,16,17)
InChIKeyUMZLEJUKBWEEJN-UHFFFAOYSA-N
XLogP1.31
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid?
The IUPAC name of 7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid (CID 22224509) is 7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid.
What is the SMILES notation for 7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid?
The canonical SMILES for 7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid is CCOc1nc2nc(C(=O)O)cn2c2c1CCC2.
What is the InChIKey of 7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid?
The InChIKey is UMZLEJUKBWEEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-18-10-7-4-3-5-9(7)15-6-8(11(16)17)13-12(15)14-10/h6H,2-5H2,1H3,(H,16,17).
What are the key properties of 7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid?
7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 22224509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).