2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile

C15H11FN2O3 — CID 107928265

IUPAC2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile
SMILESCc1ccc(Oc2cc(C)c([N+](=O)[O-])cc2F)c(C#N)c1
InChIInChI=1S/C15H11FN2O3/c1-9-3-4-14(11(5-9)8-17)21-15-6-10(2)13(18(19)20)7-12(15)16/h3-7H,1-2H3
InChIKeyKSGOLYDUVQXMKP-UHFFFAOYSA-N
MW286.26 g/mol
LogP4.01
Rot. Bonds3

About 2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile

2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile (PubChem CID 107928265) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile
PubChem CID107928265
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile
SMILESCc1ccc(Oc2cc(C)c([N+](=O)[O-])cc2F)c(C#N)c1
InChIInChI=1S/C15H11FN2O3/c1-9-3-4-14(11(5-9)8-17)21-15-6-10(2)13(18(19)20)7-12(15)16/h3-7H,1-2H3
InChIKeyKSGOLYDUVQXMKP-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

5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
CID 107928162
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-4-carbonitrile
CID 114416641
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile
CID 114416620
4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile
CID 63180886
2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile
CID 114416625
2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile
CID 107928213
2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile
CID 107931379
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
CID 107928276
2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile
CID 103483239
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070
2-(4-fluoro-2-methylphenoxy)-5-methylbenzonitrile
CID 114017002
[4-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylphenyl]methanamine
CID 114417368

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile?
The IUPAC name of 2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile (CID 107928265) is 2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile.
What is the SMILES notation for 2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile?
The canonical SMILES for 2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile is Cc1ccc(Oc2cc(C)c([N+](=O)[O-])cc2F)c(C#N)c1.
What is the InChIKey of 2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile?
The InChIKey is KSGOLYDUVQXMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c1-9-3-4-14(11(5-9)8-17)21-15-6-10(2)13(18(19)20)7-12(15)16/h3-7H,1-2H3.
What are the key properties of 2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile?
2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile 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-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile is sourced from PubChem (CID 107928265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).