1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one

C9H8ClN3O3S — CID 168710216

IUPAC1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN3O3S/c10-7-2-1-6(13(15)16)9(11-7)12-4-5(17)3-8(12)14/h1-2,5,17H,3-4H2
InChIKeyBPXKAQHAGOGWNC-UHFFFAOYSA-N
MW273.70 g/mol
LogP1.68
Rot. Bonds2

About 1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one

1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168710216) has the molecular formula C9H8ClN3O3S and a molecular weight of 273.70 g/mol. Its IUPAC name is 1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168710216
Molecular FormulaC9H8ClN3O3S
Molecular Weight273.70 g/mol
Exact Mass273.00
IUPAC Name1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN3O3S/c10-7-2-1-6(13(15)16)9(11-7)12-4-5(17)3-8(12)14/h1-2,5,17H,3-4H2
InChIKeyBPXKAQHAGOGWNC-UHFFFAOYSA-N
XLogP1.68
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.70
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(6-chloro-3-nitro-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686131
[1-(6-chloro-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682809
6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine
CID 79180812
(2S,6R)-4-(6-chloro-3-nitro-2-pyridinyl)-2,6-dimethylmorpholine
CID 104959790
2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856689
1-(2-methyl-6-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709105
1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708909
1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708565
3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709654
4-(hydroxymethyl)-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168662648
1-(6-chloro-3-nitro-2-pyridinyl)-N,N-dimethylpyrrolidin-3-amine
CID 55158602
6-chloro-2-(3-methoxy-4-methylpiperidin-1-yl)-3-nitropyridine
CID 102963203

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one (CID 168710216) is 1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1c1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is BPXKAQHAGOGWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O3S/c10-7-2-1-6(13(15)16)9(11-7)12-4-5(17)3-8(12)14/h1-2,5,17H,3-4H2.
What are the key properties of 1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one?
1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 273.70 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168710216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).