10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid

C11H9N5O2 — CID 21389170

IUPAC10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid
SMILESCc1nc2ccnn2c2ncc(C(=O)O)c(N)c12
InChIInChI=1S/C11H9N5O2/c1-5-8-9(12)6(11(17)18)4-13-10(8)16-7(15-5)2-3-14-16/h2-4H,1H3,(H2,12,13)(H,17,18)
InChIKeyUTBLERJZZLJGCE-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.87
Rot. Bonds1

About 10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid

10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid (PubChem CID 21389170) has the molecular formula C11H9N5O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid.

Molecular Properties

Compound Name10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid
PubChem CID21389170
Molecular FormulaC11H9N5O2
Molecular Weight243.23 g/mol
Exact Mass243.08
IUPAC Name10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid
SMILESCc1nc2ccnn2c2ncc(C(=O)O)c(N)c12
InChIInChI=1S/C11H9N5O2/c1-5-8-9(12)6(11(17)18)4-13-10(8)16-7(15-5)2-3-14-16/h2-4H,1H3,(H2,12,13)(H,17,18)
InChIKeyUTBLERJZZLJGCE-UHFFFAOYSA-N
XLogP0.87
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid?
The IUPAC name of 10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid (CID 21389170) is 10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid.
What is the SMILES notation for 10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid?
The canonical SMILES for 10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid is Cc1nc2ccnn2c2ncc(C(=O)O)c(N)c12.
What is the InChIKey of 10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid?
The InChIKey is UTBLERJZZLJGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2/c1-5-8-9(12)6(11(17)18)4-13-10(8)16-7(15-5)2-3-14-16/h2-4H,1H3,(H2,12,13)(H,17,18).
What are the key properties of 10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid?
10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid has a molecular weight of 243.23 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-8-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid is sourced from PubChem (CID 21389170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).