5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile

C13H5BrCl2N2O3 — CID 114891045

IUPAC5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1Oc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H5BrCl2N2O3/c14-8-1-2-12(7(3-8)6-17)21-13-10(15)4-9(18(19)20)5-11(13)16/h1-5H
InChIKeyLBKMXFRWZXINKV-UHFFFAOYSA-N
MW388.00 g/mol
LogP5.33
Rot. Bonds3

About 5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile

5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile (PubChem CID 114891045) has the molecular formula C13H5BrCl2N2O3 and a molecular weight of 388.00 g/mol. Its IUPAC name is 5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile
PubChem CID114891045
Molecular FormulaC13H5BrCl2N2O3
Molecular Weight388.00 g/mol
Exact Mass385.89
IUPAC Name5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1Oc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H5BrCl2N2O3/c14-8-1-2-12(7(3-8)6-17)21-13-10(15)4-9(18(19)20)5-11(13)16/h1-5H
InChIKeyLBKMXFRWZXINKV-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-(4,5-dichloro-2-nitrophenoxy)benzonitrile
CID 107499723
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 63565722
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071
5-bromo-2-(5-chloro-2-nitrophenoxy)benzonitrile
CID 114891050
2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
CID 5161397
5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
CID 2686879
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile
CID 514836
2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891273
2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
CID 103010062
2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088251

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile?
The IUPAC name of 5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile (CID 114891045) is 5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile.
What is the SMILES notation for 5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile?
The canonical SMILES for 5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile is N#Cc1cc(Br)ccc1Oc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile?
The InChIKey is LBKMXFRWZXINKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrCl2N2O3/c14-8-1-2-12(7(3-8)6-17)21-13-10(15)4-9(18(19)20)5-11(13)16/h1-5H.
What are the key properties of 5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile?
5-bromo-2-(2,6-dichloro-4-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-(2,6-dichloro-4-nitrophenoxy)benzonitrile is sourced from PubChem (CID 114891045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).