1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane

C13H19N3O2S — CID 133394967

IUPAC1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane
SMILESCSC1CCCCN(c2nccc(C)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H19N3O2S/c1-10-6-7-14-13(12(10)16(17)18)15-8-4-3-5-11(9-15)19-2/h6-7,11H,3-5,8-9H2,1-2H3
InChIKeyRCJYXTDCJGSJQJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.02
Rot. Bonds3

About 1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane

1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane (PubChem CID 133394967) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane.

Molecular Properties

Compound Name1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane
PubChem CID133394967
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane
SMILESCSC1CCCCN(c2nccc(C)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H19N3O2S/c1-10-6-7-14-13(12(10)16(17)18)15-8-4-3-5-11(9-15)19-2/h6-7,11H,3-5,8-9H2,1-2H3
InChIKeyRCJYXTDCJGSJQJ-UHFFFAOYSA-N
XLogP3.02
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.02
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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Related Compounds

4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine
CID 125424049
3-[methyl-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]amino]propan-1-ol
CID 133315438
2-(4-methyl-3-nitro-2-pyridinyl)-2,8-diazaspiro[5.5]undecane
CID 102850615
1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2,6-dione
CID 121223866
4-(4-methyl-3-nitro-2-pyridinyl)-2-thiophen-2-ylmorpholine
CID 133363579
methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate
CID 133398941
1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine
CID 126823469
3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
CID 129324520
4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 114422330
4-methyl-3-nitro-2-pyrrol-1-ylpyridine
CID 14222918
(3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 99808444
2-(4-methyl-3-nitro-2-pyridinyl)-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350154

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane?
The IUPAC name of 1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane (CID 133394967) is 1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane.
What is the SMILES notation for 1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane?
The canonical SMILES for 1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane is CSC1CCCCN(c2nccc(C)c2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane?
The InChIKey is RCJYXTDCJGSJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-10-6-7-14-13(12(10)16(17)18)15-8-4-3-5-11(9-15)19-2/h6-7,11H,3-5,8-9H2,1-2H3.
What are the key properties of 1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane?
1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane has a molecular weight of 281.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane is sourced from PubChem (CID 133394967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).