3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile

C13H6BrFN2O3 — CID 104717483

IUPAC3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile
SMILESN#Cc1cccc(Oc2ccc(Br)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H6BrFN2O3/c14-10-5-4-9(6-11(10)15)20-12-3-1-2-8(7-16)13(12)17(18)19/h1-6H
InChIKeyLZZWRGQKLXCKHO-UHFFFAOYSA-N
MW337.10 g/mol
LogP4.16
Rot. Bonds3

About 3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile

3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile (PubChem CID 104717483) has the molecular formula C13H6BrFN2O3 and a molecular weight of 337.10 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile
PubChem CID104717483
Molecular FormulaC13H6BrFN2O3
Molecular Weight337.10 g/mol
Exact Mass335.95
IUPAC Name3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile
SMILESN#Cc1cccc(Oc2ccc(Br)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H6BrFN2O3/c14-10-5-4-9(6-11(10)15)20-12-3-1-2-8(7-16)13(12)17(18)19/h1-6H
InChIKeyLZZWRGQKLXCKHO-UHFFFAOYSA-N
XLogP4.16
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.10
LogP ≤ 54.16
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

3-(3-bromophenoxy)-2-nitrobenzonitrile
CID 113444903
1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene
CID 104835402
2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile
CID 107277045
2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile
CID 115501499
2-(3,4-difluorophenoxy)benzonitrile
CID 43429840
4-(4-bromo-3-fluorophenoxy)-3-nitrobenzoic acid
CID 65203894
2-(4-bromo-3-fluorophenoxy)-6-fluorobenzaldehyde
CID 114065202
4-bromo-3-fluoro-2-nitrobenzonitrile
CID 131054278
1-(3-bromo-5-fluorophenoxy)-3-fluoro-2-nitrobenzene
CID 81331353
4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483260
1-(3-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665261
2-(3-cyano-2-nitrophenoxy)benzoic acid
CID 104720137

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile?
The IUPAC name of 3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile (CID 104717483) is 3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile.
What is the SMILES notation for 3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile?
The canonical SMILES for 3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile is N#Cc1cccc(Oc2ccc(Br)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile?
The InChIKey is LZZWRGQKLXCKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrFN2O3/c14-10-5-4-9(6-11(10)15)20-12-3-1-2-8(7-16)13(12)17(18)19/h1-6H.
What are the key properties of 3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile?
3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile has a molecular weight of 337.10 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile is sourced from PubChem (CID 104717483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).