(4-cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile

C50H47N12O7+ — CID 159494943

About (4-cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile

(4-cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile (PubChem CID 159494943) has the molecular formula C50H47N12O7+ and a molecular weight of 928.00 g/mol. Its IUPAC name is (4-cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile.

Molecular Properties

• Compound Name: (4-cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile
• PubChem CID: 159494943
• Molecular Formula: C50H47N12O7+
• Molecular Weight: 928.00 g/mol
• Exact Mass: 927.37
• IUPAC Name: (4-cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile
• SMILES: CC(=O)OCc1cc(C#N)ccn1.CO[n+]1ccccc1C.Cc1cc(C#N)cc[n+]1[O-].Cc1cc(C#N)ccn1.Cc1cccc[n+]1[O-].N#Cc1ccnc(C=O)c1.N#Cc1ccnc(CO)c1
• InChI: InChI=1S/C9H8N2O2.2C7H6N2O.C7H4N2O.C7H6N2.C7H10NO.C6H7NO/c1-7(12)13-6-9-4-8(5-10)2-3-11-9;1-6-4-7(5-8)2-3-9(6)10;2*8-4-6-1-2-9-7(3-6)5-10;1-6-4-7(5-8)2-3-9-6;1-7-5-3-4-6-8(7)9-2;1-6-4-2-3-5-7(6)8/h2-4H,6H2,1H3;2-4H,1H3;1-3,10H,5H2;1-3,5H;2-4H,1H3;3-6H,1-2H3;2-5H,1H3/q;;;;;+1
• InChIKey: LYQXTFFRORGRQN-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 301.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.00
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile?

The IUPAC name of (4-cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile (CID 159494943) is (4-cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile.

What is the SMILES notation for (4-cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile?

The canonical SMILES for (4-cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile is CC(=O)OCc1cc(C#N)ccn1.CO[n+]1ccccc1C.Cc1cc(C#N)cc[n+]1[O-].Cc1cc(C#N)ccn1.Cc1cccc[n+]1[O-].N#Cc1ccnc(C=O)c1.N#Cc1ccnc(CO)c1.

What is the InChIKey of (4-cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile?

The InChIKey is LYQXTFFRORGRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2.2C7H6N2O.C7H4N2O.C7H6N2.C7H10NO.C6H7NO/c1-7(12)13-6-9-4-8(5-10)2-3-11-9;1-6-4-7(5-8)2-3-9(6)10;2*8-4-6-1-2-9-7(3-6)5-10;1-6-4-7(5-8)2-3-9-6;1-7-5-3-4-6-8(7)9-2;1-6-4-2-3-5-7(6)8/h2-4H,6H2,1H3;2-4H,1H3;1-3,10H,5H2;1-3,5H;2-4H,1H3;3-6H,1-2H3;2-5H,1H3/q;;;;;+1;.

What are the key properties of (4-cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile?

(4-cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile has a molecular weight of 928.00 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile is sourced from PubChem (CID 159494943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).