4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione

C11H13N3O2 — CID 90482740

IUPAC4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1C=CC2C2CCC21
InChIInChI=1S/C11H13N3O2/c1-12-10(15)13-8-4-5-9(14(13)11(12)16)7-3-2-6(7)8/h4-9H,2-3H2,1H3
InChIKeyHUNGCLDGWKKTFZ-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.04
Rot. Bonds

About 4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione

4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione (PubChem CID 90482740) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione.

Molecular Properties

Compound Name4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
PubChem CID90482740
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1C=CC2C2CCC21
InChIInChI=1S/C11H13N3O2/c1-12-10(15)13-8-4-5-9(14(13)11(12)16)7-3-2-6(7)8/h4-9H,2-3H2,1H3
InChIKeyHUNGCLDGWKKTFZ-UHFFFAOYSA-N
XLogP0.04
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 ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The IUPAC name of 4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione (CID 90482740) is 4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione.
What is the SMILES notation for 4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The canonical SMILES for 4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione is Cn1c(=O)n2n(c1=O)C1C=CC2C2CCC21.
What is the InChIKey of 4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The InChIKey is HUNGCLDGWKKTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-12-10(15)13-8-4-5-9(14(13)11(12)16)7-3-2-6(7)8/h4-9H,2-3H2,1H3.
What are the key properties of 4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione has a molecular weight of 219.24 g/mol, XLogP of 0.04, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione is sourced from PubChem (CID 90482740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).