5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile

C13H6Br2N2O3 — CID 114891071

IUPAC5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H6Br2N2O3/c14-9-1-3-12(8(5-9)7-16)20-13-4-2-10(15)6-11(13)17(18)19/h1-6H
InChIKeyZUBJLUBENZCFLI-UHFFFAOYSA-N
MW398.01 g/mol
LogP4.78
Rot. Bonds3

About 5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile

5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile (PubChem CID 114891071) has the molecular formula C13H6Br2N2O3 and a molecular weight of 398.01 g/mol. Its IUPAC name is 5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
PubChem CID114891071
Molecular FormulaC13H6Br2N2O3
Molecular Weight398.01 g/mol
Exact Mass395.87
IUPAC Name5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H6Br2N2O3/c14-9-1-3-12(8(5-9)7-16)20-13-4-2-10(15)6-11(13)17(18)19/h1-6H
InChIKeyZUBJLUBENZCFLI-UHFFFAOYSA-N
XLogP4.78
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.01
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile
CID 107499723
5-bromo-2-(5-chloro-2-nitrophenoxy)benzonitrile
CID 114891050
5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile
CID 114891045
4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile
CID 114902541
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile
CID 65430168
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
5-fluoro-2-(2-nitrophenoxy)benzonitrile
CID 63668372
methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate
CID 139467133
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile?
The IUPAC name of 5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile (CID 114891071) is 5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile.
What is the SMILES notation for 5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile?
The canonical SMILES for 5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile is N#Cc1cc(Br)ccc1Oc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile?
The InChIKey is ZUBJLUBENZCFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2N2O3/c14-9-1-3-12(8(5-9)7-16)20-13-4-2-10(15)6-11(13)17(18)19/h1-6H.
What are the key properties of 5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile?
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile has a molecular weight of 398.01 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile is sourced from PubChem (CID 114891071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).