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

C13H5BrF2N2O3 — CID 107277045

IUPAC2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2cc(F)c([N+](=O)[O-])cc2F)cc1Br
InChIInChI=1S/C13H5BrF2N2O3/c14-9-3-8(2-1-7(9)6-17)21-13-5-10(15)12(18(19)20)4-11(13)16/h1-5H
InChIKeyBKPJZOUPACNOKJ-UHFFFAOYSA-N
MW355.09 g/mol
LogP4.30
Rot. Bonds3

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

2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile (PubChem CID 107277045) has the molecular formula C13H5BrF2N2O3 and a molecular weight of 355.09 g/mol. Its IUPAC name is 2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile
PubChem CID107277045
Molecular FormulaC13H5BrF2N2O3
Molecular Weight355.09 g/mol
Exact Mass353.95
IUPAC Name2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2cc(F)c([N+](=O)[O-])cc2F)cc1Br
InChIInChI=1S/C13H5BrF2N2O3/c14-9-3-8(2-1-7(9)6-17)21-13-5-10(15)12(18(19)20)4-11(13)16/h1-5H
InChIKeyBKPJZOUPACNOKJ-UHFFFAOYSA-N
XLogP4.30
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.09
LogP ≤ 54.30
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-4-(5-bromo-2-fluorophenoxy)benzonitrile
CID 107277110
4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483260
2-bromo-4-(3-nitrophenoxy)benzonitrile
CID 107277002
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile
CID 107545938
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716
3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile
CID 104717483
2-bromo-4-(4-chloro-2-nitrophenoxy)-1-fluorobenzene
CID 83235030
2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile
CID 103483239
1-[3-(2,5-difluoro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63941746
5-bromo-2-methoxy-4-nitrobenzonitrile
CID 14977388
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile?
The IUPAC name of 2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile (CID 107277045) is 2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile.
What is the SMILES notation for 2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile?
The canonical SMILES for 2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile is N#Cc1ccc(Oc2cc(F)c([N+](=O)[O-])cc2F)cc1Br.
What is the InChIKey of 2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile?
The InChIKey is BKPJZOUPACNOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrF2N2O3/c14-9-3-8(2-1-7(9)6-17)21-13-5-10(15)12(18(19)20)4-11(13)16/h1-5H.
What are the key properties of 2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile?
2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile has a molecular weight of 355.09 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile is sourced from PubChem (CID 107277045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).