2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile

C13H5BrClFN2O3 — CID 107534388

IUPAC2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2cc([N+](=O)[O-])ccc2Cl)c(F)c1Br
InChIInChI=1S/C13H5BrClFN2O3/c14-12-7(6-17)1-4-10(13(12)16)21-11-5-8(18(19)20)2-3-9(11)15/h1-5H
InChIKeyVGABXDDFWQRQEI-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.81
Rot. Bonds3

About 2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile

2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile (PubChem CID 107534388) has the molecular formula C13H5BrClFN2O3 and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
PubChem CID107534388
Molecular FormulaC13H5BrClFN2O3
Molecular Weight371.55 g/mol
Exact Mass369.92
IUPAC Name2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2cc([N+](=O)[O-])ccc2Cl)c(F)c1Br
InChIInChI=1S/C13H5BrClFN2O3/c14-12-7(6-17)1-4-10(13(12)16)21-11-5-8(18(19)20)2-3-9(11)15/h1-5H
InChIKeyVGABXDDFWQRQEI-UHFFFAOYSA-N
XLogP4.81
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.81
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

2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile
CID 107534343
2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile
CID 107657981
4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 63992371
5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
CID 2686879
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile
CID 107537476
2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
CID 103010062
2-bromo-4-chloro-3-fluorobenzonitrile
CID 89499906
2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile
CID 74762646
2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile
CID 514836
[4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine
CID 63992772
1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene
CID 106530691

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile (CID 107534388) is 2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile is N#Cc1ccc(Oc2cc([N+](=O)[O-])ccc2Cl)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile?
The InChIKey is VGABXDDFWQRQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrClFN2O3/c14-12-7(6-17)1-4-10(13(12)16)21-11-5-8(18(19)20)2-3-9(11)15/h1-5H.
What are the key properties of 2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile?
2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile has a molecular weight of 371.55 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 107534388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).