(6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate

C13H16N4O6 — CID 166646079

IUPAC(6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ncc1=O)CN1CCCCN1C2=O
InChIInChI=1S/C13H16N4O6/c1-21-13(20)23-8-22-11-9(18)6-14-16-7-15-4-2-3-5-17(15)12(19)10(11)16/h6H,2-5,7-8H2,1H3
InChIKeyUHYRYJULFOLOJA-UHFFFAOYSA-N
MW324.29 g/mol
LogP-0.21
Rot. Bonds3

About (6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate

(6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate (PubChem CID 166646079) has the molecular formula C13H16N4O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is (6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate.

Molecular Properties

Compound Name(6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate
PubChem CID166646079
Molecular FormulaC13H16N4O6
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC Name(6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ncc1=O)CN1CCCCN1C2=O
InChIInChI=1S/C13H16N4O6/c1-21-13(20)23-8-22-11-9(18)6-14-16-7-15-4-2-3-5-17(15)12(19)10(11)16/h6H,2-5,7-8H2,1H3
InChIKeyUHYRYJULFOLOJA-UHFFFAOYSA-N
XLogP-0.21
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate?
The IUPAC name of (6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate (CID 166646079) is (6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate.
What is the SMILES notation for (6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate?
The canonical SMILES for (6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ncc1=O)CN1CCCCN1C2=O.
What is the InChIKey of (6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate?
The InChIKey is UHYRYJULFOLOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O6/c1-21-13(20)23-8-22-11-9(18)6-14-16-7-15-4-2-3-5-17(15)12(19)10(11)16/h6H,2-5,7-8H2,1H3.
What are the key properties of (6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate?
(6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate has a molecular weight of 324.29 g/mol, XLogP of -0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6,9-dioxo-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-dien-7-yl)oxymethyl methyl carbonate is sourced from PubChem (CID 166646079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).