6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile

C13H11N3O2S — CID 11173356

IUPAC6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCC1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)CC(=S)N1
InChIInChI=1S/C13H11N3O2S/c1-8-12(7-14)11(6-13(19)15-8)9-2-4-10(5-3-9)16(17)18/h2-5,11H,6H2,1H3,(H,15,19)
InChIKeySFMSQDRHCGAVGG-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.80
Rot. Bonds2

About 6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile

6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 11173356) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID11173356
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCC1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)CC(=S)N1
InChIInChI=1S/C13H11N3O2S/c1-8-12(7-14)11(6-13(19)15-8)9-2-4-10(5-3-9)16(17)18/h2-5,11H,6H2,1H3,(H,15,19)
InChIKeySFMSQDRHCGAVGG-UHFFFAOYSA-N
XLogP2.80
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 11437239
(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 746221
2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2863459
(4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 749192
2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
CID 4113692
2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile
CID 15317678
(8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486128
(2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile
CID 101117497
methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 126316295
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
methane;3-(4-nitrophenyl)oxolane-2,5-dione
CID 161115198
8-methyl-6-(4-nitrophenyl)-2,3-diazaspiro[4.5]dec-8-ene-1,4-dione
CID 11841610

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 11173356) is 6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile is CC1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)CC(=S)N1.
What is the InChIKey of 6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is SFMSQDRHCGAVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-8-12(7-14)11(6-13(19)15-8)9-2-4-10(5-3-9)16(17)18/h2-5,11H,6H2,1H3,(H,15,19).
What are the key properties of 6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile?
6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 273.32 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 11173356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).