2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile

C9H9N3O3S — CID 115697099

IUPAC2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile
SMILESCC(CO)Sc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O3S/c1-6(5-13)16-9-8(12(14)15)7(4-10)2-3-11-9/h2-3,6,13H,5H2,1H3
InChIKeyLSMBIDLCCURLNF-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.33
Rot. Bonds4

About 2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile

2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile (PubChem CID 115697099) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile
PubChem CID115697099
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile
SMILESCC(CO)Sc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O3S/c1-6(5-13)16-9-8(12(14)15)7(4-10)2-3-11-9/h2-3,6,13H,5H2,1H3
InChIKeyLSMBIDLCCURLNF-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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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile (CID 115697099) is 2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile is CC(CO)Sc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile?
The InChIKey is LSMBIDLCCURLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-6(5-13)16-9-8(12(14)15)7(4-10)2-3-11-9/h2-3,6,13H,5H2,1H3.
What are the key properties of 2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile?
2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-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)-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 115697099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).