4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile

C13H6Br2N2O3 — CID 114902541

IUPAC4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Br)cc1Oc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H6Br2N2O3/c14-9-5-4-8(7-16)12(6-9)20-11-3-1-2-10(13(11)15)17(18)19/h1-6H
InChIKeyUCUCBBMUNPEVKP-UHFFFAOYSA-N
MW398.01 g/mol
LogP4.78
Rot. Bonds3

About 4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile

4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile (PubChem CID 114902541) has the molecular formula C13H6Br2N2O3 and a molecular weight of 398.01 g/mol. Its IUPAC name is 4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile
PubChem CID114902541
Molecular FormulaC13H6Br2N2O3
Molecular Weight398.01 g/mol
Exact Mass395.87
IUPAC Name4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Br)cc1Oc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H6Br2N2O3/c14-9-5-4-8(7-16)12(6-9)20-11-3-1-2-10(13(11)15)17(18)19/h1-6H
InChIKeyUCUCBBMUNPEVKP-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

5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071
5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile
CID 107499723
4-bromo-2-(2-bromo-3-nitrophenoxy)benzenecarboximidamide
CID 114904941
5-bromo-2-(5-chloro-2-nitrophenoxy)benzonitrile
CID 114891050
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid
CID 102823732
2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile
CID 107903539
4-bromo-2-(1-bromonaphthalen-2-yl)oxybenzonitrile
CID 114902438
5-bromo-2-(2-bromo-3-nitrophenoxy)-3-chloropyridine
CID 103583764
4-bromo-1-fluoro-2-(2-nitrophenoxy)benzene
CID 114673157
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
5-fluoro-2-(2-nitrophenoxy)benzonitrile
CID 63668372

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile?
The IUPAC name of 4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile (CID 114902541) is 4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile.
What is the SMILES notation for 4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile?
The canonical SMILES for 4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile is N#Cc1ccc(Br)cc1Oc1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile?
The InChIKey is UCUCBBMUNPEVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2N2O3/c14-9-5-4-8(7-16)12(6-9)20-11-3-1-2-10(13(11)15)17(18)19/h1-6H.
What are the key properties of 4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile?
4-bromo-2-(2-bromo-3-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 4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile is sourced from PubChem (CID 114902541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).