2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine

C15H15N3O2S — CID 2917302

IUPAC2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine
SMILESO=[N+]([O-])c1ccc(N2CCCC2)cc1Sc1ccccn1
InChIInChI=1S/C15H15N3O2S/c19-18(20)13-7-6-12(17-9-3-4-10-17)11-14(13)21-15-5-1-2-8-16-15/h1-2,5-8,11H,3-4,9-10H2
InChIKeyLJXAZDVJGKYLLY-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.74
Rot. Bonds4

About 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine

2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine (PubChem CID 2917302) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine.

Molecular Properties

Compound Name2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine
PubChem CID2917302
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine
SMILESO=[N+]([O-])c1ccc(N2CCCC2)cc1Sc1ccccn1
InChIInChI=1S/C15H15N3O2S/c19-18(20)13-7-6-12(17-9-3-4-10-17)11-14(13)21-15-5-1-2-8-16-15/h1-2,5-8,11H,3-4,9-10H2
InChIKeyLJXAZDVJGKYLLY-UHFFFAOYSA-N
XLogP3.74
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine?
The IUPAC name of 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine (CID 2917302) is 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine.
What is the SMILES notation for 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine?
The canonical SMILES for 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine is O=[N+]([O-])c1ccc(N2CCCC2)cc1Sc1ccccn1.
What is the InChIKey of 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine?
The InChIKey is LJXAZDVJGKYLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c19-18(20)13-7-6-12(17-9-3-4-10-17)11-14(13)21-15-5-1-2-8-16-15/h1-2,5-8,11H,3-4,9-10H2.
What are the key properties of 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine?
2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine has a molecular weight of 301.37 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylpyridine is sourced from PubChem (CID 2917302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).