14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione

C12H12N4O4 — CID 22094417

IUPAC14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione
SMILESCC(=O)C1CCCc2nc3c(=O)[nH]c(=O)[nH]c3c(=O)n21
InChIInChI=1S/C12H12N4O4/c1-5(17)6-3-2-4-7-13-8-9(11(19)16(6)7)14-12(20)15-10(8)18/h6H,2-4H2,1H3,(H2,14,15,18,20)
InChIKeySGNIEHXNPZHCNQ-UHFFFAOYSA-N
MW276.25 g/mol
LogP-0.76
Rot. Bonds1

About 14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione

14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione (PubChem CID 22094417) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione.

Molecular Properties

Compound Name14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione
PubChem CID22094417
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione
SMILESCC(=O)C1CCCc2nc3c(=O)[nH]c(=O)[nH]c3c(=O)n21
InChIInChI=1S/C12H12N4O4/c1-5(17)6-3-2-4-7-13-8-9(11(19)16(6)7)14-12(20)15-10(8)18/h6H,2-4H2,1H3,(H2,14,15,18,20)
InChIKeySGNIEHXNPZHCNQ-UHFFFAOYSA-N
XLogP-0.76
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione?
The IUPAC name of 14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione (CID 22094417) is 14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione.
What is the SMILES notation for 14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione?
The canonical SMILES for 14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione is CC(=O)C1CCCc2nc3c(=O)[nH]c(=O)[nH]c3c(=O)n21.
What is the InChIKey of 14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione?
The InChIKey is SGNIEHXNPZHCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-5(17)6-3-2-4-7-13-8-9(11(19)16(6)7)14-12(20)15-10(8)18/h6H,2-4H2,1H3,(H2,14,15,18,20).
What are the key properties of 14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione?
14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione has a molecular weight of 276.25 g/mol, XLogP of -0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-acetyl-1,4,6,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9-diene-2,5,7-trione is sourced from PubChem (CID 22094417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).