5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile

C15H12N2O3 — CID 107928162

IUPAC5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
SMILESCc1ccc(Oc2cc(C)ccc2[N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H12N2O3/c1-10-4-6-14(12(7-10)9-16)20-15-8-11(2)3-5-13(15)17(18)19/h3-8H,1-2H3
InChIKeyXSNNXTGTTDACJT-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.88
Rot. Bonds3

About 5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile

5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile (PubChem CID 107928162) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
PubChem CID107928162
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
SMILESCc1ccc(Oc2cc(C)ccc2[N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H12N2O3/c1-10-4-6-14(12(7-10)9-16)20-15-8-11(2)3-5-13(15)17(18)19/h3-8H,1-2H3
InChIKeyXSNNXTGTTDACJT-UHFFFAOYSA-N
XLogP3.88
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.88
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-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile
CID 107928213
2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile
CID 107928265
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
CID 107928276
2,6-dimethyl-4-(5-methyl-2-nitrophenoxy)pyridine-3-carbonitrile
CID 81061226
2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile
CID 103483239
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
2-(2-chloro-5-methylphenoxy)-5-methylbenzonitrile
CID 107928144
5-bromo-2-(5-chloro-2-nitrophenoxy)benzonitrile
CID 114891050
2-(2-bromophenoxy)-4-methyl-1-nitrobenzene
CID 75356396
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile?
The IUPAC name of 5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile (CID 107928162) is 5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile.
What is the SMILES notation for 5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile?
The canonical SMILES for 5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile is Cc1ccc(Oc2cc(C)ccc2[N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile?
The InChIKey is XSNNXTGTTDACJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-10-4-6-14(12(7-10)9-16)20-15-8-11(2)3-5-13(15)17(18)19/h3-8H,1-2H3.
What are the key properties of 5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile?
5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile has a molecular weight of 268.27 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile is sourced from PubChem (CID 107928162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).