8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

C12H4BrNO5 — CID 542711

IUPAC8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2cc([N+](=O)[O-])c(Br)c3cccc1c23
InChIInChI=1S/C12H4BrNO5/c13-10-5-2-1-3-6-9(5)7(4-8(10)14(17)18)12(16)19-11(6)15/h1-4H
InChIKeyBCPUJMYCXASRIS-UHFFFAOYSA-N
MW322.07 g/mol
LogP2.82
Rot. Bonds1

About 8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (PubChem CID 542711) has the molecular formula C12H4BrNO5 and a molecular weight of 322.07 g/mol. Its IUPAC name is 8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
PubChem CID542711
Molecular FormulaC12H4BrNO5
Molecular Weight322.07 g/mol
Exact Mass320.93
IUPAC Name8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2cc([N+](=O)[O-])c(Br)c3cccc1c23
InChIInChI=1S/C12H4BrNO5/c13-10-5-2-1-3-6-9(5)7(4-8(10)14(17)18)12(16)19-11(6)15/h1-4H
InChIKeyBCPUJMYCXASRIS-UHFFFAOYSA-N
XLogP2.82
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.07
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The IUPAC name of 8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (CID 542711) is 8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.
What is the SMILES notation for 8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The canonical SMILES for 8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is O=C1OC(=O)c2cc([N+](=O)[O-])c(Br)c3cccc1c23.
What is the InChIKey of 8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The InChIKey is BCPUJMYCXASRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4BrNO5/c13-10-5-2-1-3-6-9(5)7(4-8(10)14(17)18)12(16)19-11(6)15/h1-4H.
What are the key properties of 8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione has a molecular weight of 322.07 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is sourced from PubChem (CID 542711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).