9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione

C14H8N2O3 — CID 141471637

IUPAC9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione
SMILESO=C1OC(=O)c2ccc(cc2)/N=N\c2ccc1cc2
InChIInChI=1S/C14H8N2O3/c17-13-9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(18)19-13/h1-8H/b16-15-
InChIKeyRUOIZUKIBIYVOR-NXVVXOECSA-N
MW252.23 g/mol
LogP3.41
Rot. Bonds

About 9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione

9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione (PubChem CID 141471637) has the molecular formula C14H8N2O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is 9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione.

Molecular Properties

Compound Name9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione
PubChem CID141471637
Molecular FormulaC14H8N2O3
Molecular Weight252.23 g/mol
Exact Mass252.05
IUPAC Name9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione
SMILESO=C1OC(=O)c2ccc(cc2)/N=N\c2ccc1cc2
InChIInChI=1S/C14H8N2O3/c17-13-9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(18)19-13/h1-8H/b16-15-
InChIKeyRUOIZUKIBIYVOR-NXVVXOECSA-N
XLogP3.41
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione?
The IUPAC name of 9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione (CID 141471637) is 9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione.
What is the SMILES notation for 9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione?
The canonical SMILES for 9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione is O=C1OC(=O)c2ccc(cc2)/N=N\c2ccc1cc2.
What is the InChIKey of 9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione?
The InChIKey is RUOIZUKIBIYVOR-NXVVXOECSA-N. The full InChI is InChI=1S/C14H8N2O3/c17-13-9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(18)19-13/h1-8H/b16-15-.
What are the key properties of 9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione?
9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione has a molecular weight of 252.23 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione is sourced from PubChem (CID 141471637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).