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

C13H5BrCl2N2O3 — CID 107499723

IUPAC5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H5BrCl2N2O3/c14-8-1-2-12(7(3-8)6-17)21-13-5-10(16)9(15)4-11(13)18(19)20/h1-5H
InChIKeyUMOQIVUOCRDMAT-UHFFFAOYSA-N
MW388.00 g/mol
LogP5.33
Rot. Bonds3

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

5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile (PubChem CID 107499723) has the molecular formula C13H5BrCl2N2O3 and a molecular weight of 388.00 g/mol. Its IUPAC name is 5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile
PubChem CID107499723
Molecular FormulaC13H5BrCl2N2O3
Molecular Weight388.00 g/mol
Exact Mass385.89
IUPAC Name5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H5BrCl2N2O3/c14-8-1-2-12(7(3-8)6-17)21-13-5-10(16)9(15)4-11(13)18(19)20/h1-5H
InChIKeyUMOQIVUOCRDMAT-UHFFFAOYSA-N
XLogP5.33
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.00
LogP ≤ 55.33
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-(5-chloro-2-nitrophenoxy)benzonitrile
CID 114891050
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile
CID 114891045
1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500355
5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
CID 2686879
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile
CID 114902541
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
1-[4-(bromomethyl)-2-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500407
5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
CID 114891024
5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
CID 107928162

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile?
The IUPAC name of 5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile (CID 107499723) is 5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile.
What is the SMILES notation for 5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile?
The canonical SMILES for 5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile is N#Cc1cc(Br)ccc1Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile?
The InChIKey is UMOQIVUOCRDMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrCl2N2O3/c14-8-1-2-12(7(3-8)6-17)21-13-5-10(16)9(15)4-11(13)18(19)20/h1-5H.
What are the key properties of 5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile?
5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile has a molecular weight of 388.00 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile is sourced from PubChem (CID 107499723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).