12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid

C10H8N4O3 — CID 96599259

IUPAC12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid
SMILESCc1ncc2c(n1)-n1cnc(C(=O)O)c1CO2
InChIInChI=1S/C10H8N4O3/c1-5-11-2-7-9(13-5)14-4-12-8(10(15)16)6(14)3-17-7/h2,4H,3H2,1H3,(H,15,16)
InChIKeyPNNDUYKDKKJWFX-UHFFFAOYSA-N
MW232.20 g/mol
LogP0.56
Rot. Bonds1

About 12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid

12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid (PubChem CID 96599259) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is 12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid
PubChem CID96599259
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid
SMILESCc1ncc2c(n1)-n1cnc(C(=O)O)c1CO2
InChIInChI=1S/C10H8N4O3/c1-5-11-2-7-9(13-5)14-4-12-8(10(15)16)6(14)3-17-7/h2,4H,3H2,1H3,(H,15,16)
InChIKeyPNNDUYKDKKJWFX-UHFFFAOYSA-N
XLogP0.56
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid with MolForge

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Related Compounds

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6-chloro-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylic acid
CID 84634015
5-methyl-[1,2]oxazolo[4,5-d]pyrimidine-3-carboxylic acid
CID 82373194
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid
CID 75487166
2,4-dimethylpyrimidine-5-carboxylic acid
CID 6487595
2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid
CID 96611294
1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 112755982
methyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride
CID 166392580
3,7-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine;ethane
CID 143857789
(3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate
CID 167901264
4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid
CID 114214988
7-(1,3-oxazol-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
CID 96597290

Frequently Asked Questions

What is the IUPAC name of 12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid?
The IUPAC name of 12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid (CID 96599259) is 12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid.
What is the SMILES notation for 12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid?
The canonical SMILES for 12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid is Cc1ncc2c(n1)-n1cnc(C(=O)O)c1CO2.
What is the InChIKey of 12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid?
The InChIKey is PNNDUYKDKKJWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3/c1-5-11-2-7-9(13-5)14-4-12-8(10(15)16)6(14)3-17-7/h2,4H,3H2,1H3,(H,15,16).
What are the key properties of 12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid?
12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid has a molecular weight of 232.20 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-8-oxa-2,4,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid is sourced from PubChem (CID 96599259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).