2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile

C9H9N3O3S — CID 115659083

IUPAC2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile
SMILESCC(CO)Sc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C9H9N3O3S/c1-6(5-13)16-9-7(3-10)2-8(4-11-9)12(14)15/h2,4,6,13H,5H2,1H3
InChIKeyMYYSONBKAYEHEB-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.33
Rot. Bonds4

About 2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile

2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile (PubChem CID 115659083) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile
PubChem CID115659083
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile
SMILESCC(CO)Sc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C9H9N3O3S/c1-6(5-13)16-9-7(3-10)2-8(4-11-9)12(14)15/h2,4,6,13H,5H2,1H3
InChIKeyMYYSONBKAYEHEB-UHFFFAOYSA-N
XLogP1.33
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.33
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

2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 55021351
2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 66113166
2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile
CID 115697099
2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103858554
2-[2-hydroxypropyl(methyl)amino]-5-nitropyridine-3-carbonitrile
CID 62335404
5-amino-2-butan-2-ylsulfanylpyridine-3-carbonitrile
CID 60923566
2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935115
3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile
CID 104719932
2-(4-hydroxypentylamino)-5-nitropyridine-3-carbonitrile
CID 107269311
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997
2-(2-aminopropylamino)-5-nitropyridine-3-carbonitrile
CID 63732552
2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 113240568

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile (CID 115659083) is 2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile is CC(CO)Sc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile?
The InChIKey is MYYSONBKAYEHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-6(5-13)16-9-7(3-10)2-8(4-11-9)12(14)15/h2,4,6,13H,5H2,1H3.
What are the key properties of 2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile?
2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile has a molecular weight of 239.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 115659083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).