4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile

C16H14N2O3 — CID 107663140

IUPAC4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile
SMILESCc1ccc(C#N)cc1OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O3/c1-12-2-3-14(11-17)10-16(12)21-9-8-13-4-6-15(7-5-13)18(19)20/h2-7,10H,8-9H2,1H3
InChIKeyGDQMGRMLSLSKDT-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.40
Rot. Bonds5

About 4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile

4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile (PubChem CID 107663140) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile
PubChem CID107663140
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile
SMILESCc1ccc(C#N)cc1OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O3/c1-12-2-3-14(11-17)10-16(12)21-9-8-13-4-6-15(7-5-13)18(19)20/h2-7,10H,8-9H2,1H3
InChIKeyGDQMGRMLSLSKDT-UHFFFAOYSA-N
XLogP3.40
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.40
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

4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile
CID 54524134
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
2-methyl-3-[2-(4-nitrophenyl)ethoxy]phenol
CID 43520078
4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile
CID 103760077
3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile
CID 133478052
3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile
CID 107657758
4-methyl-3-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
CID 107663250
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene
CID 64764022
3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile
CID 107663187

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile?
The IUPAC name of 4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile (CID 107663140) is 4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile.
What is the SMILES notation for 4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile?
The canonical SMILES for 4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile is Cc1ccc(C#N)cc1OCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile?
The InChIKey is GDQMGRMLSLSKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-12-2-3-14(11-17)10-16(12)21-9-8-13-4-6-15(7-5-13)18(19)20/h2-7,10H,8-9H2,1H3.
What are the key properties of 4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile?
4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile has a molecular weight of 282.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile is sourced from PubChem (CID 107663140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).