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

C12H9N3O3 — CID 84818466

IUPAC13-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
SMILESCc1cccc2nc3[nH]c(C(=O)O)cc3c(=O)n12
InChIInChI=1S/C12H9N3O3/c1-6-3-2-4-9-14-10-7(11(16)15(6)9)5-8(13-10)12(17)18/h2-5,13H,1H3,(H,17,18)
InChIKeyLWAAFGNSWRVJIY-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.18
Rot. Bonds1

About 13-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid

13-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid (PubChem CID 84818466) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 13-methyl-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 Name13-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
PubChem CID84818466
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name13-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
SMILESCc1cccc2nc3[nH]c(C(=O)O)cc3c(=O)n12
InChIInChI=1S/C12H9N3O3/c1-6-3-2-4-9-14-10-7(11(16)15(6)9)5-8(13-10)12(17)18/h2-5,13H,1H3,(H,17,18)
InChIKeyLWAAFGNSWRVJIY-UHFFFAOYSA-N
XLogP1.18
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 13-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid with MolForge

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Related Compounds

1-Methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid
CID 852288
1,9-Dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid
CID 1236444
6-Benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.0,3,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
CID 4961888
1,3-dimethyl-2,4-dioxo-7-propyl-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 28468143
4-Oxo-1-propyl-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid
CID 46741440
1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo(2,3-d)pyrimidine-6-carboxylic acid
CID 29079012
methyl 6-hydroxy-1H-pyrrolo(2,3-b)pyridine-2-carboxylate hydrochloride
CID 137964751
methyl 1,3-dimethyl-2,4-dioxo-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 14268718
7-(4-fluorophenyl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 58016381
6-oxo-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 58016487
3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 60071316
3-[(3,4-Difluorophenyl)methyl]-4,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 69871307

Frequently Asked Questions

What is the IUPAC name of 13-methyl-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 13-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid (CID 84818466) is 13-methyl-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 13-methyl-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 13-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid is Cc1cccc2nc3[nH]c(C(=O)O)cc3c(=O)n12.
What is the InChIKey of 13-methyl-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 LWAAFGNSWRVJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-6-3-2-4-9-14-10-7(11(16)15(6)9)5-8(13-10)12(17)18/h2-5,13H,1H3,(H,17,18).
What are the key properties of 13-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid?
13-methyl-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 243.22 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-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 84818466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).