3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione

C12H12N4O2 — CID 10198727

IUPAC3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
SMILESCCc1nc(C)c2c(=O)[nH]c3ccc(=O)[nH]c3n12
InChIInChI=1S/C12H12N4O2/c1-3-8-13-6(2)10-12(18)14-7-4-5-9(17)15-11(7)16(8)10/h4-5H,3H2,1-2H3,(H,14,18)(H,15,17)
InChIKeyVVJQZMULBFBNPZ-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.73
Rot. Bonds1

About 3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione

3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione (PubChem CID 10198727) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione.

Molecular Properties

Compound Name3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
PubChem CID10198727
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
SMILESCCc1nc(C)c2c(=O)[nH]c3ccc(=O)[nH]c3n12
InChIInChI=1S/C12H12N4O2/c1-3-8-13-6(2)10-12(18)14-7-4-5-9(17)15-11(7)16(8)10/h4-5H,3H2,1-2H3,(H,14,18)(H,15,17)
InChIKeyVVJQZMULBFBNPZ-UHFFFAOYSA-N
XLogP0.73
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-ethyl-4,7-dimethyl-2-methylsulfanyl-5H-imidazo[5,1-h]pteridin-6-one
CID 19358852
N-(5-methyl-12-oxo-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-7-yl)methanesulfonamide
CID 24803706
8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
CID 110173140
4-(dimethylamino)-9-ethyl-7-methyl-2-methylsulfonyl-5H-imidazo[5,1-h]pteridin-6-one
CID 19358872
2-(2-ethoxyphenyl)-7-ethyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136862825
1,4-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 170359952
3-ethyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 24802718
5-methyl-7-(2-methylpropyl)-2-propan-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135616759
4-(4-bromophenyl)-1-ethyl-3-methylimidazo[1,5-a]quinoxaline
CID 102501781
7-ethyl-1H-1,8-naphthyridin-2-one
CID 23335413
3-ethyl-1,4-dihydropyrrolo[3,2-b]pyridin-5-one
CID 118357689
6-amino-3-ethyl-1H-quinolin-2-one
CID 172552849

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione?
The IUPAC name of 3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione (CID 10198727) is 3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione.
What is the SMILES notation for 3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione?
The canonical SMILES for 3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione is CCc1nc(C)c2c(=O)[nH]c3ccc(=O)[nH]c3n12.
What is the InChIKey of 3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione?
The InChIKey is VVJQZMULBFBNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-3-8-13-6(2)10-12(18)14-7-4-5-9(17)15-11(7)16(8)10/h4-5H,3H2,1-2H3,(H,14,18)(H,15,17).
What are the key properties of 3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione?
3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione has a molecular weight of 244.25 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione is sourced from PubChem (CID 10198727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).