6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile

C12H5BrFN3O3 — CID 103470202

IUPAC6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(Oc2cc(F)cc(Br)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H5BrFN3O3/c13-7-3-8(14)5-9(4-7)20-12-2-1-11(17(18)19)10(6-15)16-12/h1-5H
InChIKeyPCLWHQXJXNCSAU-UHFFFAOYSA-N
MW338.09 g/mol
LogP3.56
Rot. Bonds3

About 6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile

6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile (PubChem CID 103470202) has the molecular formula C12H5BrFN3O3 and a molecular weight of 338.09 g/mol. Its IUPAC name is 6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile
PubChem CID103470202
Molecular FormulaC12H5BrFN3O3
Molecular Weight338.09 g/mol
Exact Mass336.95
IUPAC Name6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(Oc2cc(F)cc(Br)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H5BrFN3O3/c13-7-3-8(14)5-9(4-7)20-12-2-1-11(17(18)19)10(6-15)16-12/h1-5H
InChIKeyPCLWHQXJXNCSAU-UHFFFAOYSA-N
XLogP3.56
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.09
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile
CID 133499943
6-(3-bromo-5-fluorophenoxy)-3-nitropyridin-2-amine
CID 81331466
6-(4-fluorophenoxy)-3-nitropyridine-2-carbonitrile
CID 133499923
4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile
CID 81331542
5-(3-bromo-5-fluorophenoxy)-2-nitroaniline
CID 106752087
6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile
CID 133499979
3-(3-bromo-5-fluorophenoxy)pyrazine-2-carbonitrile
CID 81332179
(1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314478
(1R)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314476
1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene
CID 103591304
2-(3-bromo-5-fluorophenoxy)-6-methoxypyridine
CID 81331550
1-(3-bromo-5-fluorophenoxy)-3-fluoro-2-nitrobenzene
CID 81331353

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile (CID 103470202) is 6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile is N#Cc1nc(Oc2cc(F)cc(Br)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile?
The InChIKey is PCLWHQXJXNCSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrFN3O3/c13-7-3-8(14)5-9(4-7)20-12-2-1-11(17(18)19)10(6-15)16-12/h1-5H.
What are the key properties of 6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile?
6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile has a molecular weight of 338.09 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103470202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).