6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile

C22H19N3O3 — CID 169450172

IUPAC6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile
SMILESCCCOc1nc(-c2ccc(C)cc2)cc(-c2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C22H19N3O3/c1-3-12-28-22-20(14-23)19(16-8-10-18(11-9-16)25(26)27)13-21(24-22)17-6-4-15(2)5-7-17/h4-11,13H,3,12H2,1-2H3
InChIKeySZXRICGJAJGTRE-UHFFFAOYSA-N
MW373.41 g/mol
LogP5.29
Rot. Bonds6

About 6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile

6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile (PubChem CID 169450172) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile
PubChem CID169450172
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile
SMILESCCCOc1nc(-c2ccc(C)cc2)cc(-c2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C22H19N3O3/c1-3-12-28-22-20(14-23)19(16-8-10-18(11-9-16)25(26)27)13-21(24-22)17-6-4-15(2)5-7-17/h4-11,13H,3,12H2,1-2H3
InChIKeySZXRICGJAJGTRE-UHFFFAOYSA-N
XLogP5.29
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile?
The IUPAC name of 6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile (CID 169450172) is 6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile?
The canonical SMILES for 6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile is CCCOc1nc(-c2ccc(C)cc2)cc(-c2ccc([N+](=O)[O-])cc2)c1C#N.
What is the InChIKey of 6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile?
The InChIKey is SZXRICGJAJGTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-3-12-28-22-20(14-23)19(16-8-10-18(11-9-16)25(26)27)13-21(24-22)17-6-4-15(2)5-7-17/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile?
6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile has a molecular weight of 373.41 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-4-(4-nitrophenyl)-2-propoxypyridine-3-carbonitrile is sourced from PubChem (CID 169450172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).