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

C12H6BrNO3 — CID 54008366

IUPAC8-amino-7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESNc1c(Br)cc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C12H6BrNO3/c13-8-4-7-9-5(10(8)14)2-1-3-6(9)11(15)17-12(7)16/h1-4H,14H2
InChIKeyKQNAUGPYAICGOE-UHFFFAOYSA-N
MW292.09 g/mol
LogP2.50
Rot. Bonds

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

8-amino-7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (PubChem CID 54008366) has the molecular formula C12H6BrNO3 and a molecular weight of 292.09 g/mol. Its IUPAC name is 8-amino-7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-amino-7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
PubChem CID54008366
Molecular FormulaC12H6BrNO3
Molecular Weight292.09 g/mol
Exact Mass290.95
IUPAC Name8-amino-7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESNc1c(Br)cc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C12H6BrNO3/c13-8-4-7-9-5(10(8)14)2-1-3-6(9)11(15)17-12(7)16/h1-4H,14H2
InChIKeyKQNAUGPYAICGOE-UHFFFAOYSA-N
XLogP2.50
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.09
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The IUPAC name of 8-amino-7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (CID 54008366) is 8-amino-7-bromo-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-amino-7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The canonical SMILES for 8-amino-7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is Nc1c(Br)cc2c3c(cccc13)C(=O)OC2=O.
What is the InChIKey of 8-amino-7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The InChIKey is KQNAUGPYAICGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrNO3/c13-8-4-7-9-5(10(8)14)2-1-3-6(9)11(15)17-12(7)16/h1-4H,14H2.
What are the key properties of 8-amino-7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
8-amino-7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione has a molecular weight of 292.09 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is sourced from PubChem (CID 54008366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).