7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C12H5BrO3 — CID 3907491

IUPAC7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2cc(Br)cc3cccc1c23
InChIInChI=1S/C12H5BrO3/c13-7-4-6-2-1-3-8-10(6)9(5-7)12(15)16-11(8)14/h1-5H
InChIKeyLYXFXCSFCWZGNZ-UHFFFAOYSA-N
MW277.07 g/mol
LogP2.91
Rot. Bonds

About 7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 3907491) has the molecular formula C12H5BrO3 and a molecular weight of 277.07 g/mol. Its IUPAC name is 7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID3907491
Molecular FormulaC12H5BrO3
Molecular Weight277.07 g/mol
Exact Mass275.94
IUPAC Name7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2cc(Br)cc3cccc1c23
InChIInChI=1S/C12H5BrO3/c13-7-4-6-2-1-3-8-10(6)9(5-7)12(15)16-11(8)14/h1-5H
InChIKeyLYXFXCSFCWZGNZ-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 3907491) is 7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is O=C1OC(=O)c2cc(Br)cc3cccc1c23.
What is the InChIKey of 7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is LYXFXCSFCWZGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrO3/c13-7-4-6-2-1-3-8-10(6)9(5-7)12(15)16-11(8)14/h1-5H.
What are the key properties of 7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 277.07 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 3907491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).