3-nitro-1-(4-sulfanylbutyl)pyridin-4-one

C9H12N2O3S — CID 82993985

IUPAC3-nitro-1-(4-sulfanylbutyl)pyridin-4-one
SMILESO=c1ccn(CCCCS)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3S/c12-9-3-5-10(4-1-2-6-15)7-8(9)11(13)14/h3,5,7,15H,1-2,4,6H2
InChIKeyLLISREQYPDFIRD-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.47
Rot. Bonds5

About 3-nitro-1-(4-sulfanylbutyl)pyridin-4-one

3-nitro-1-(4-sulfanylbutyl)pyridin-4-one (PubChem CID 82993985) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-nitro-1-(4-sulfanylbutyl)pyridin-4-one.

Molecular Properties

Compound Name3-nitro-1-(4-sulfanylbutyl)pyridin-4-one
PubChem CID82993985
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-nitro-1-(4-sulfanylbutyl)pyridin-4-one
SMILESO=c1ccn(CCCCS)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3S/c12-9-3-5-10(4-1-2-6-15)7-8(9)11(13)14/h3,5,7,15H,1-2,4,6H2
InChIKeyLLISREQYPDFIRD-UHFFFAOYSA-N
XLogP1.47
TPSA65.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromopentyl)-3-nitropyridin-4-one
CID 82992283
1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one
CID 82994503
1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one
CID 75500625
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one
CID 82994412
1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one
CID 97224840
1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one
CID 80602165
1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one
CID 82992289
6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid
CID 82990548
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one
CID 80602358
1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one
CID 80611466
1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one
CID 99825201
3-[(3-nitro-4-oxo-1-pyridinyl)methyl]benzohydrazide
CID 82992768

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-(4-sulfanylbutyl)pyridin-4-one?
The IUPAC name of 3-nitro-1-(4-sulfanylbutyl)pyridin-4-one (CID 82993985) is 3-nitro-1-(4-sulfanylbutyl)pyridin-4-one.
What is the SMILES notation for 3-nitro-1-(4-sulfanylbutyl)pyridin-4-one?
The canonical SMILES for 3-nitro-1-(4-sulfanylbutyl)pyridin-4-one is O=c1ccn(CCCCS)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-1-(4-sulfanylbutyl)pyridin-4-one?
The InChIKey is LLISREQYPDFIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c12-9-3-5-10(4-1-2-6-15)7-8(9)11(13)14/h3,5,7,15H,1-2,4,6H2.
What are the key properties of 3-nitro-1-(4-sulfanylbutyl)pyridin-4-one?
3-nitro-1-(4-sulfanylbutyl)pyridin-4-one has a molecular weight of 228.27 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-(4-sulfanylbutyl)pyridin-4-one is sourced from PubChem (CID 82993985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).