2-bromo-3,8-dinitrodibenzofuran

C12H5BrN2O5 — CID 121008106

IUPAC2-bromo-3,8-dinitrodibenzofuran
SMILESO=[N+]([O-])c1ccc2oc3cc([N+](=O)[O-])c(Br)cc3c2c1
InChIInChI=1S/C12H5BrN2O5/c13-9-4-8-7-3-6(14(16)17)1-2-11(7)20-12(8)5-10(9)15(18)19/h1-5H
InChIKeyOXWLUNAVLXQNGH-UHFFFAOYSA-N
MW337.09 g/mol
LogP4.16
Rot. Bonds2

About 2-bromo-3,8-dinitrodibenzofuran

2-bromo-3,8-dinitrodibenzofuran (PubChem CID 121008106) has the molecular formula C12H5BrN2O5 and a molecular weight of 337.09 g/mol. Its IUPAC name is 2-bromo-3,8-dinitrodibenzofuran.

Molecular Properties

Compound Name2-bromo-3,8-dinitrodibenzofuran
PubChem CID121008106
Molecular FormulaC12H5BrN2O5
Molecular Weight337.09 g/mol
Exact Mass335.94
IUPAC Name2-bromo-3,8-dinitrodibenzofuran
SMILESO=[N+]([O-])c1ccc2oc3cc([N+](=O)[O-])c(Br)cc3c2c1
InChIInChI=1S/C12H5BrN2O5/c13-9-4-8-7-3-6(14(16)17)1-2-11(7)20-12(8)5-10(9)15(18)19/h1-5H
InChIKeyOXWLUNAVLXQNGH-UHFFFAOYSA-N
XLogP4.16
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.09
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-bromo-3,8-dinitrodibenzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,8-dinitrodibenzofuran?
The IUPAC name of 2-bromo-3,8-dinitrodibenzofuran (CID 121008106) is 2-bromo-3,8-dinitrodibenzofuran.
What is the SMILES notation for 2-bromo-3,8-dinitrodibenzofuran?
The canonical SMILES for 2-bromo-3,8-dinitrodibenzofuran is O=[N+]([O-])c1ccc2oc3cc([N+](=O)[O-])c(Br)cc3c2c1.
What is the InChIKey of 2-bromo-3,8-dinitrodibenzofuran?
The InChIKey is OXWLUNAVLXQNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrN2O5/c13-9-4-8-7-3-6(14(16)17)1-2-11(7)20-12(8)5-10(9)15(18)19/h1-5H.
What are the key properties of 2-bromo-3,8-dinitrodibenzofuran?
2-bromo-3,8-dinitrodibenzofuran has a molecular weight of 337.09 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,8-dinitrodibenzofuran is sourced from PubChem (CID 121008106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).