6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid

C13H11N3O3 — CID 1236444

IUPAC6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
SMILESCc1cccn2c(=O)c3cc(C(=O)O)n(C)c3nc12
InChIInChI=1S/C13H11N3O3/c1-7-4-3-5-16-10(7)14-11-8(12(16)17)6-9(13(18)19)15(11)2/h3-6H,1-2H3,(H,18,19)
InChIKeyLFWSYZJPYDTSNZ-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.19
Rot. Bonds1

About 6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid

6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid (PubChem CID 1236444) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
PubChem CID1236444
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
SMILESCc1cccn2c(=O)c3cc(C(=O)O)n(C)c3nc12
InChIInChI=1S/C13H11N3O3/c1-7-4-3-5-16-10(7)14-11-8(12(16)17)6-9(13(18)19)15(11)2/h3-6H,1-2H3,(H,18,19)
InChIKeyLFWSYZJPYDTSNZ-UHFFFAOYSA-N
XLogP1.19
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid?
The IUPAC name of 6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid (CID 1236444) is 6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid.
What is the SMILES notation for 6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid?
The canonical SMILES for 6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid is Cc1cccn2c(=O)c3cc(C(=O)O)n(C)c3nc12.
What is the InChIKey of 6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid?
The InChIKey is LFWSYZJPYDTSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-7-4-3-5-16-10(7)14-11-8(12(16)17)6-9(13(18)19)15(11)2/h3-6H,1-2H3,(H,18,19).
What are the key properties of 6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid?
6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid has a molecular weight of 257.25 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid is sourced from PubChem (CID 1236444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).