4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile

C16H15N3O3S — CID 2721395

IUPAC4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCc2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C16H15N3O3S/c1-11-7-13(9-22-2)15(8-17)16(18-11)23-10-12-3-5-14(6-4-12)19(20)21/h3-7H,9-10H2,1-2H3
InChIKeyUWXPBPAFACANGD-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.61
Rot. Bonds6

About 4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile

4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 2721395) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID2721395
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCc2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C16H15N3O3S/c1-11-7-13(9-22-2)15(8-17)16(18-11)23-10-12-3-5-14(6-4-12)19(20)21/h3-7H,9-10H2,1-2H3
InChIKeyUWXPBPAFACANGD-UHFFFAOYSA-N
XLogP3.61
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(4-Chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 2055113
4,6-Dimethyl-2-[(4-nitrobenzyl)thio]nicotinonitrile
CID 736358
2-[(4-Bromobenzyl)sulfanyl]-4-(methoxymethyl)-6-methylnicotinonitrile
CID 3697572
2-((2-Chlorobenzyl)thio)-4-(methoxymethyl)-6-methylnicotinonitrile
CID 708959
2-(3-Cyano-4-methoxymethyl-6-methyl-pyridin-2-ylsulfanyl)-N-o-tolyl-acetamide
CID 655184
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-(3-methylphenyl)acetamide
CID 755828
2-Benzylsulfanyl-4-methoxymethyl-6-methyl-nicotinonitrile
CID 684242
2-(4-Fluoro-benzylsulfanyl)-4-methoxymethyl-6-methyl-nicotinonitrile
CID 3141842
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-(3,4-dimethylphenyl)acetamide
CID 659618
4,6-Dimethyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 803824
Acetic acid, 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]thio]-
CID 714279
2-{[2-(Dimethylamino)ethyl]sulfanyl}-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 729405

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile (CID 2721395) is 4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile is COCc1cc(C)nc(SCc2ccc([N+](=O)[O-])cc2)c1C#N.
What is the InChIKey of 4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is UWXPBPAFACANGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-11-7-13(9-22-2)15(8-17)16(18-11)23-10-12-3-5-14(6-4-12)19(20)21/h3-7H,9-10H2,1-2H3.
What are the key properties of 4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 329.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 2721395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).