2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile

C9H9N3O3S — CID 66113166

IUPAC2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1SCCCO
InChIInChI=1S/C9H9N3O3S/c10-5-7-4-8(12(14)15)6-11-9(7)16-3-1-2-13/h4,6,13H,1-3H2
InChIKeyFDRNKFWJJHFKOZ-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.34
Rot. Bonds5

About 2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile

2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile (PubChem CID 66113166) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile
PubChem CID66113166
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1SCCCO
InChIInChI=1S/C9H9N3O3S/c10-5-7-4-8(12(14)15)6-11-9(7)16-3-1-2-13/h4,6,13H,1-3H2
InChIKeyFDRNKFWJJHFKOZ-UHFFFAOYSA-N
XLogP1.34
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 115659083
6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 103472158
2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 55021351
2-[ethyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
CID 60678518
2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile
CID 66126343
2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380
2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
CID 60677777
2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile
CID 104925608
2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 113240568
2-aminooxy-5-nitropyridine-3-carbonitrile
CID 79427693
2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103858554
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106350790

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile (CID 66113166) is 2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cnc1SCCCO.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile?
The InChIKey is FDRNKFWJJHFKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c10-5-7-4-8(12(14)15)6-11-9(7)16-3-1-2-13/h4,6,13H,1-3H2.
What are the key properties of 2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile?
2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile has a molecular weight of 239.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 66113166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).