3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine

C16H18N2O4 — CID 44620886

IUPAC3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine
SMILESCc1ccc(OCCOc2ccc(C)nc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H18N2O4/c1-11-4-6-14(12(2)10-11)21-8-9-22-15-7-5-13(3)17-16(15)18(19)20/h4-7,10H,8-9H2,1-3H3
InChIKeyBAWCICUTWLKNAE-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.37
Rot. Bonds6

About 3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine

3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine (PubChem CID 44620886) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine.

Molecular Properties

Compound Name3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine
PubChem CID44620886
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine
SMILESCc1ccc(OCCOc2ccc(C)nc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H18N2O4/c1-11-4-6-14(12(2)10-11)21-8-9-22-15-7-5-13(3)17-16(15)18(19)20/h4-7,10H,8-9H2,1-3H3
InChIKeyBAWCICUTWLKNAE-UHFFFAOYSA-N
XLogP3.37
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine?
The IUPAC name of 3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine (CID 44620886) is 3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine.
What is the SMILES notation for 3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine?
The canonical SMILES for 3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine is Cc1ccc(OCCOc2ccc(C)nc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine?
The InChIKey is BAWCICUTWLKNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11-4-6-14(12(2)10-11)21-8-9-22-15-7-5-13(3)17-16(15)18(19)20/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine?
3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine has a molecular weight of 302.33 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine is sourced from PubChem (CID 44620886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).