benzoyl bromide;1,3-dinitrobenzene

C13H9BrN2O5 — CID 174634067

IUPACbenzoyl bromide;1,3-dinitrobenzene
SMILESO=C(Br)c1ccccc1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5BrO.C6H4N2O4/c8-7(9)6-4-2-1-3-5-6;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-5H;1-4H
InChIKeyFQGACSJTGAGUAQ-UHFFFAOYSA-N
MW353.13 g/mol
LogP3.72
Rot. Bonds3

About benzoyl bromide;1,3-dinitrobenzene

benzoyl bromide;1,3-dinitrobenzene (PubChem CID 174634067) has the molecular formula C13H9BrN2O5 and a molecular weight of 353.13 g/mol. Its IUPAC name is benzoyl bromide;1,3-dinitrobenzene.

Molecular Properties

Compound Namebenzoyl bromide;1,3-dinitrobenzene
PubChem CID174634067
Molecular FormulaC13H9BrN2O5
Molecular Weight353.13 g/mol
Exact Mass351.97
IUPAC Namebenzoyl bromide;1,3-dinitrobenzene
SMILESO=C(Br)c1ccccc1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5BrO.C6H4N2O4/c8-7(9)6-4-2-1-3-5-6;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-5H;1-4H
InChIKeyFQGACSJTGAGUAQ-UHFFFAOYSA-N
XLogP3.72
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1,3-dinitrobenzene;methyl benzoate
CID 174443884
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
benzoyl bromide
CID 12056
benzamide;3-nitrobenzoic acid
CID 139144379
2-(3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 134965880
1-(3-nitrophenyl)ethenol
CID 12600881
3-nitrobenzoyl iodide
CID 87511250
carbonic acid;nitrobenzene
CID 158100196
carbonic acid;nitrobenzene
CID 68662598
S-phenyl 3-nitrobenzenecarbothioate
CID 11219131
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528

Frequently Asked Questions

What is the IUPAC name of benzoyl bromide;1,3-dinitrobenzene?
The IUPAC name of benzoyl bromide;1,3-dinitrobenzene (CID 174634067) is benzoyl bromide;1,3-dinitrobenzene.
What is the SMILES notation for benzoyl bromide;1,3-dinitrobenzene?
The canonical SMILES for benzoyl bromide;1,3-dinitrobenzene is O=C(Br)c1ccccc1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of benzoyl bromide;1,3-dinitrobenzene?
The InChIKey is FQGACSJTGAGUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO.C6H4N2O4/c8-7(9)6-4-2-1-3-5-6;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-5H;1-4H.
What are the key properties of benzoyl bromide;1,3-dinitrobenzene?
benzoyl bromide;1,3-dinitrobenzene has a molecular weight of 353.13 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl bromide;1,3-dinitrobenzene is sourced from PubChem (CID 174634067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).