2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile

C15H11FN2O3 — CID 78916032

IUPAC2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile
SMILESCc1cc([N+](=O)[O-])c(C)cc1Oc1cccc(F)c1C#N
InChIInChI=1S/C15H11FN2O3/c1-9-7-15(10(2)6-13(9)18(19)20)21-14-5-3-4-12(16)11(14)8-17/h3-7H,1-2H3
InChIKeyAGQFBSKQYLZHCJ-UHFFFAOYSA-N
MW286.26 g/mol
LogP4.01
Rot. Bonds3

About 2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile

2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile (PubChem CID 78916032) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile
PubChem CID78916032
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile
SMILESCc1cc([N+](=O)[O-])c(C)cc1Oc1cccc(F)c1C#N
InChIInChI=1S/C15H11FN2O3/c1-9-7-15(10(2)6-13(9)18(19)20)21-14-5-3-4-12(16)11(14)8-17/h3-7H,1-2H3
InChIKeyAGQFBSKQYLZHCJ-UHFFFAOYSA-N
XLogP4.01
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 54.01
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-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile
CID 114416625
4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile
CID 63180886
2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile
CID 115501499
2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile
CID 133391512
2-fluoro-6-(3-hydrazinyl-2-nitrophenoxy)benzonitrile
CID 80912334
1-(2,5-dimethyl-4-nitrophenoxy)naphthalene
CID 66594066
2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile
CID 107928265
2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile
CID 107087791
1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088451
1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088452
1-fluoro-4-(4-fluoro-2-methyl-5-nitrophenoxy)-5-methyl-2-nitrobenzene
CID 142787352
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-4-carbonitrile
CID 114416641

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile?
The IUPAC name of 2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile (CID 78916032) is 2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile?
The canonical SMILES for 2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile is Cc1cc([N+](=O)[O-])c(C)cc1Oc1cccc(F)c1C#N.
What is the InChIKey of 2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile?
The InChIKey is AGQFBSKQYLZHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c1-9-7-15(10(2)6-13(9)18(19)20)21-14-5-3-4-12(16)11(14)8-17/h3-7H,1-2H3.
What are the key properties of 2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile?
2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile has a molecular weight of 286.26 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile is sourced from PubChem (CID 78916032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).