(1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione

C11H13N3O2 — CID 94037431

IUPAC(1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1C=C[C@@H]2C=CCC1
InChIInChI=1S/C11H13N3O2/c1-12-10(15)13-8-4-2-3-5-9(7-6-8)14(13)11(12)16/h2,4,6-9H,3,5H2,1H3/t8-,9+/m0/s1
InChIKeyBBPVVFDJHGXVRK-DTWKUNHWSA-N
MW219.24 g/mol
LogP0.35
Rot. Bonds

About (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione

(1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione (PubChem CID 94037431) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione.

Molecular Properties

Compound Name(1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione
PubChem CID94037431
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name(1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1C=C[C@@H]2C=CCC1
InChIInChI=1S/C11H13N3O2/c1-12-10(15)13-8-4-2-3-5-9(7-6-8)14(13)11(12)16/h2,4,6-9H,3,5H2,1H3/t8-,9+/m0/s1
InChIKeyBBPVVFDJHGXVRK-DTWKUNHWSA-N
XLogP0.35
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5,8-Methano-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione, 5,8-dihydro-2-methyl-
CID 548811
(5s,8s)-2-methyl-5,8-dihydro-1H-5,8-etheno[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione
CID 135034992
5-Ethyl-2-fluoro-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 164571588
5-Ethyl-2-methyl-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione
CID 597152
4-Methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 14764684
1-((1S,6S)-cyclohexa-2,4-dien-1-yl-1,2,3,4,5,6-d6)-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
CID 163304613
(S)-1-(cyclohexa-2,4-dien-1-yl)-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
CID 163304623
1-[(1R)-cyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
CID 177854195
(5S,8R)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 91753988
(5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 91753989
2,5,8-Trimethyl-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione
CID 601951
2-Methyl-5-propyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 20726637

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione?
The IUPAC name of (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione (CID 94037431) is (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione.
What is the SMILES notation for (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione?
The canonical SMILES for (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione is Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@@H]2C=CCC1.
What is the InChIKey of (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione?
The InChIKey is BBPVVFDJHGXVRK-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-12-10(15)13-8-4-2-3-5-9(7-6-8)14(13)11(12)16/h2,4,6-9H,3,5H2,1H3/t8-,9+/m0/s1.
What are the key properties of (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione?
(1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione has a molecular weight of 219.24 g/mol, XLogP of 0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione is sourced from PubChem (CID 94037431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).