2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile

C87H77N9O9 — CID 157482492

About 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile

2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile (PubChem CID 157482492) has the molecular formula C87H77N9O9 and a molecular weight of 1392.63 g/mol. Its IUPAC name is 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile
• PubChem CID: 157482492
• Molecular Formula: C87H77N9O9
• Molecular Weight: 1392.63 g/mol
• Exact Mass: 1391.58
• IUPAC Name: 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile
• SMILES: COC(=O)c1ccc(C)c(CC(=O)c2nc(-c3ccccc3)ccc2C)c1C.Cc1ccc(-c2ccccc2)nc1C#N.Cc1ccc(-c2ccccc2)nc1C(=O)Cc1c(C)ccc(C(=O)O)c1C.Cc1ccc(-c2ccccc2)nc1C(=O)O.Cc1ccc[n+]([O-])c1C#N.Cc1cccnc1C#N
• InChI: InChI=1S/C24H23NO3.C23H21NO3.C13H10N2.C13H11NO2.C7H6N2O.C7H6N2/c1-15-10-12-19(24(27)28-4)17(3)20(15)14-22(26)23-16(2)11-13-21(25-23)18-8-6-5-7-9-18;1-14-9-11-18(23(26)27)16(3)19(14)13-21(25)22-15(2)10-12-20(24-22)17-7-5-4-6-8-17;1-10-7-8-12(15-13(10)9-14)11-5-3-2-4-6-11;1-9-7-8-11(14-12(9)13(15)16)10-5-3-2-4-6-10;1-6-3-2-4-9(10)7(6)5-8;1-6-3-2-4-9-7(6)5-8/h5-13H,14H2,1-4H3;4-12H,13H2,1-3H3,(H,26,27);2-8H,1H3;2-8H,1H3,(H,15,16);2-4H,1H3;2-4H,1H3
• InChIKey: BWHXUQHCYBBPTO-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 297.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1392.63
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile?

The IUPAC name of 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile (CID 157482492) is 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile.

What is the SMILES notation for 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile?

The canonical SMILES for 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile is COC(=O)c1ccc(C)c(CC(=O)c2nc(-c3ccccc3)ccc2C)c1C.Cc1ccc(-c2ccccc2)nc1C#N.Cc1ccc(-c2ccccc2)nc1C(=O)Cc1c(C)ccc(C(=O)O)c1C.Cc1ccc(-c2ccccc2)nc1C(=O)O.Cc1ccc[n+]([O-])c1C#N.Cc1cccnc1C#N.

What is the InChIKey of 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile?

The InChIKey is BWHXUQHCYBBPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3.C23H21NO3.C13H10N2.C13H11NO2.C7H6N2O.C7H6N2/c1-15-10-12-19(24(27)28-4)17(3)20(15)14-22(26)23-16(2)11-13-21(25-23)18-8-6-5-7-9-18;1-14-9-11-18(23(26)27)16(3)19(14)13-21(25)22-15(2)10-12-20(24-22)17-7-5-4-6-8-17;1-10-7-8-12(15-13(10)9-14)11-5-3-2-4-6-11;1-9-7-8-11(14-12(9)13(15)16)10-5-3-2-4-6-10;1-6-3-2-4-9(10)7(6)5-8;1-6-3-2-4-9-7(6)5-8/h5-13H,14H2,1-4H3;4-12H,13H2,1-3H3,(H,26,27);2-8H,1H3;2-8H,1H3,(H,15,16);2-4H,1H3;2-4H,1H3.

What are the key properties of 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile?

2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile has a molecular weight of 1392.63 g/mol, XLogP of 17.13, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 157482492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).