2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile

C16H14N2O3 — CID 107928213

IUPAC2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile
SMILESCCc1ccc(Oc2ccc(C)cc2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O3/c1-3-12-5-7-16(14(9-12)18(19)20)21-15-6-4-11(2)8-13(15)10-17/h4-9H,3H2,1-2H3
InChIKeyBBGHMQXMYBWYBT-UHFFFAOYSA-N
MW282.30 g/mol
LogP4.13
Rot. Bonds4

About 2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile

2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile (PubChem CID 107928213) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile
PubChem CID107928213
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile
SMILESCCc1ccc(Oc2ccc(C)cc2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O3/c1-3-12-5-7-16(14(9-12)18(19)20)21-15-6-4-11(2)8-13(15)10-17/h4-9H,3H2,1-2H3
InChIKeyBBGHMQXMYBWYBT-UHFFFAOYSA-N
XLogP4.13
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 54.13
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'}

Analyze 2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
CID 107928162
2-(4-ethyl-2-methoxyphenoxy)-5-methylbenzonitrile
CID 107928298
3-(4-ethyl-2-nitrophenoxy)pyridazine-4-carbonitrile
CID 80510784
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
CID 107928276
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile
CID 107928265
2-(4-ethyl-2-methoxyphenoxy)-4-methyl-1-nitrobenzene
CID 59191286
[4-(2,5-dimethylphenoxy)-3-nitrophenyl]methanol
CID 28964150
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene
CID 64855803
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile?
The IUPAC name of 2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile (CID 107928213) is 2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile.
What is the SMILES notation for 2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile?
The canonical SMILES for 2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile is CCc1ccc(Oc2ccc(C)cc2C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile?
The InChIKey is BBGHMQXMYBWYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-3-12-5-7-16(14(9-12)18(19)20)21-15-6-4-11(2)8-13(15)10-17/h4-9H,3H2,1-2H3.
What are the key properties of 2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile?
2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile has a molecular weight of 282.30 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile is sourced from PubChem (CID 107928213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).