2,7-dibromo-3,8-dinitrodibenzofuran

C12H4Br2N2O5 — CID 121009366

IUPAC2,7-dibromo-3,8-dinitrodibenzofuran
SMILESO=[N+]([O-])c1cc2oc3cc(Br)c([N+](=O)[O-])cc3c2cc1Br
InChIInChI=1S/C12H4Br2N2O5/c13-7-1-5-6-2-9(15(17)18)8(14)3-11(6)21-12(5)4-10(7)16(19)20/h1-4H
InChIKeyNOWSGPXLIHCWEX-UHFFFAOYSA-N
MW415.98 g/mol
LogP4.93
Rot. Bonds2

About 2,7-dibromo-3,8-dinitrodibenzofuran

2,7-dibromo-3,8-dinitrodibenzofuran (PubChem CID 121009366) has the molecular formula C12H4Br2N2O5 and a molecular weight of 415.98 g/mol. Its IUPAC name is 2,7-dibromo-3,8-dinitrodibenzofuran.

Molecular Properties

Compound Name2,7-dibromo-3,8-dinitrodibenzofuran
PubChem CID121009366
Molecular FormulaC12H4Br2N2O5
Molecular Weight415.98 g/mol
Exact Mass413.85
IUPAC Name2,7-dibromo-3,8-dinitrodibenzofuran
SMILESO=[N+]([O-])c1cc2oc3cc(Br)c([N+](=O)[O-])cc3c2cc1Br
InChIInChI=1S/C12H4Br2N2O5/c13-7-1-5-6-2-9(15(17)18)8(14)3-11(6)21-12(5)4-10(7)16(19)20/h1-4H
InChIKeyNOWSGPXLIHCWEX-UHFFFAOYSA-N
XLogP4.93
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.98
LogP ≤ 54.93
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'}

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Related Compounds

2-bromo-3,8-dinitrodibenzofuran
CID 121008106
1-bromo-2,4,5-trinitrobenzene
CID 13333986
methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate
CID 68507426
1-bromo-4,5-diiodo-2-nitrobenzene
CID 11503393
3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene
CID 130836892
1,5-dibromo-2-chloro-4-nitrobenzene
CID 154213219
3,6-dibromo-5-nitro-2H-indazole
CID 171662384
5-bromo-3-chloro-6-nitro-2H-indazole
CID 70680679
2-(5-bromo-2-fluoro-4-nitrophenyl)acetic acid
CID 90489680
5-bromo-2-iodo-4-nitrobenzenethiol
CID 171001758
2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone
CID 135005070
1-bromo-4-chloro-2-nitrobenzene
CID 2794904

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-3,8-dinitrodibenzofuran?
The IUPAC name of 2,7-dibromo-3,8-dinitrodibenzofuran (CID 121009366) is 2,7-dibromo-3,8-dinitrodibenzofuran.
What is the SMILES notation for 2,7-dibromo-3,8-dinitrodibenzofuran?
The canonical SMILES for 2,7-dibromo-3,8-dinitrodibenzofuran is O=[N+]([O-])c1cc2oc3cc(Br)c([N+](=O)[O-])cc3c2cc1Br.
What is the InChIKey of 2,7-dibromo-3,8-dinitrodibenzofuran?
The InChIKey is NOWSGPXLIHCWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br2N2O5/c13-7-1-5-6-2-9(15(17)18)8(14)3-11(6)21-12(5)4-10(7)16(19)20/h1-4H.
What are the key properties of 2,7-dibromo-3,8-dinitrodibenzofuran?
2,7-dibromo-3,8-dinitrodibenzofuran has a molecular weight of 415.98 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-3,8-dinitrodibenzofuran is sourced from PubChem (CID 121009366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).