5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one

C8H6N2O3S — CID 169486924

IUPAC5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc([N+](=O)[O-])cc1C#CCS
InChIInChI=1S/C8H6N2O3S/c11-8-6(2-1-3-14)4-7(5-9-8)10(12)13/h4-5,14H,3H2,(H,9,11)
InChIKeyNNXHFRDRIKUMEF-UHFFFAOYSA-N
MW210.21 g/mol
LogP0.56
Rot. Bonds1

About 5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one

5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one (PubChem CID 169486924) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one
PubChem CID169486924
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc([N+](=O)[O-])cc1C#CCS
InChIInChI=1S/C8H6N2O3S/c11-8-6(2-1-3-14)4-7(5-9-8)10(12)13/h4-5,14H,3H2,(H,9,11)
InChIKeyNNXHFRDRIKUMEF-UHFFFAOYSA-N
XLogP0.56
TPSA76.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-iodo-5-nitro-1H-pyridin-2-one
CID 11780423
3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol
CID 169487212
2-(5-nitro-2-oxo-1H-pyridin-3-yl)acetic acid
CID 83814946
3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one
CID 118586009
5-nitro-2-oxo-1H-pyridine-3-carbohydrazide
CID 43244604
3-[(1S)-1-aminopropyl]-5-nitro-1H-pyridin-2-one
CID 130644884
3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one
CID 170499502
3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol
CID 169487001
2-chloro-4-nitro-1H-pyrrole
CID 21459528
3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one
CID 171860383
3-[(1R)-1-(methylamino)ethyl]-5-nitro-1H-pyridin-2-one
CID 131140729
3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one
CID 170496115

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one?
The IUPAC name of 5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one (CID 169486924) is 5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one?
The canonical SMILES for 5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one is O=c1[nH]cc([N+](=O)[O-])cc1C#CCS.
What is the InChIKey of 5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one?
The InChIKey is NNXHFRDRIKUMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c11-8-6(2-1-3-14)4-7(5-9-8)10(12)13/h4-5,14H,3H2,(H,9,11).
What are the key properties of 5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one?
5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one has a molecular weight of 210.21 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one is sourced from PubChem (CID 169486924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).