11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione

C12H16N4O2 — CID 14403687

IUPAC11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
SMILESCC(C)(C)N1C(=O)C2Cc3nc[nH]c3CN2C1=O
InChIInChI=1S/C12H16N4O2/c1-12(2,3)16-10(17)9-4-7-8(14-6-13-7)5-15(9)11(16)18/h6,9H,4-5H2,1-3H3,(H,13,14)
InChIKeyORFGYURFJRKJEX-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.90
Rot. Bonds

About 11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione

11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione (PubChem CID 14403687) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione.

Molecular Properties

Compound Name11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
PubChem CID14403687
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
SMILESCC(C)(C)N1C(=O)C2Cc3nc[nH]c3CN2C1=O
InChIInChI=1S/C12H16N4O2/c1-12(2,3)16-10(17)9-4-7-8(14-6-13-7)5-15(9)11(16)18/h6,9H,4-5H2,1-3H3,(H,13,14)
InChIKeyORFGYURFJRKJEX-UHFFFAOYSA-N
XLogP0.90
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
The IUPAC name of 11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione (CID 14403687) is 11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione.
What is the SMILES notation for 11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
The canonical SMILES for 11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione is CC(C)(C)N1C(=O)C2Cc3nc[nH]c3CN2C1=O.
What is the InChIKey of 11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
The InChIKey is ORFGYURFJRKJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-12(2,3)16-10(17)9-4-7-8(14-6-13-7)5-15(9)11(16)18/h6,9H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione has a molecular weight of 248.29 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione is sourced from PubChem (CID 14403687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).