6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile

C8H7N3O3S — CID 103472158

IUPAC6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(SCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O3S/c9-4-6-3-7(11(13)14)8(10-5-6)15-2-1-12/h3,5,12H,1-2H2
InChIKeyIZUGCWGDCPHECL-UHFFFAOYSA-N
MW225.23 g/mol
LogP0.95
Rot. Bonds4

About 6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile

6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile (PubChem CID 103472158) has the molecular formula C8H7N3O3S and a molecular weight of 225.23 g/mol. Its IUPAC name is 6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile
PubChem CID103472158
Molecular FormulaC8H7N3O3S
Molecular Weight225.23 g/mol
Exact Mass225.02
IUPAC Name6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(SCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O3S/c9-4-6-3-7(11(13)14)8(10-5-6)15-2-1-12/h3,5,12H,1-2H2
InChIKeyIZUGCWGDCPHECL-UHFFFAOYSA-N
XLogP0.95
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 50.95
H-Bond Donors ≤ 51
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

6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 103472173
2-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]ethanesulfonamide
CID 103473164
2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 66113166
4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 103470163
6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103470142
6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103472091
2-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103470136
6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106158109
6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
CID 103472842
6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471860
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 107866246

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile (CID 103472158) is 6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile is N#Cc1cnc(SCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile?
The InChIKey is IZUGCWGDCPHECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3S/c9-4-6-3-7(11(13)14)8(10-5-6)15-2-1-12/h3,5,12H,1-2H2.
What are the key properties of 6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile?
6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile has a molecular weight of 225.23 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103472158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).