(1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C10H13N3O2 — CID 94037303

IUPAC(1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC1=C[C@@H]2CC[C@H]1n1c(=O)n(C)c(=O)n12
InChIInChI=1S/C10H13N3O2/c1-6-5-7-3-4-8(6)13-10(15)11(2)9(14)12(7)13/h5,7-8H,3-4H2,1-2H3/t7-,8+/m0/s1
InChIKeyABDWCRBYCCBNQG-JGVFFNPUSA-N
MW207.23 g/mol
LogP0.18
Rot. Bonds

About (1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 94037303) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is (1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID94037303
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name(1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC1=C[C@@H]2CC[C@H]1n1c(=O)n(C)c(=O)n12
InChIInChI=1S/C10H13N3O2/c1-6-5-7-3-4-8(6)13-10(15)11(2)9(14)12(7)13/h5,7-8H,3-4H2,1-2H3/t7-,8+/m0/s1
InChIKeyABDWCRBYCCBNQG-JGVFFNPUSA-N
XLogP0.18
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.18
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-Ethano-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione, 5,8-dihydro-
CID 391637
4-Methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 14764684
4,8-Dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 90482532
4,10-Dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854092
8-Tert-butyl-4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854093
10-Tert-butyl-4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854094
8-Chloro-4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854095
4-Methyl-8-trimethylsilyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854097
4-Methyl-10-trimethylsilyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854098
(1R,7S)-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 101757448
10-Ethynyl-4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 12291490
4-Propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 15203502

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 94037303) is (1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC1=C[C@@H]2CC[C@H]1n1c(=O)n(C)c(=O)n12.
What is the InChIKey of (1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is ABDWCRBYCCBNQG-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-6-5-7-3-4-8(6)13-10(15)11(2)9(14)12(7)13/h5,7-8H,3-4H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 207.23 g/mol, XLogP of 0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 94037303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).