3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride

C9H12ClN3O3S — CID 71635648

IUPAC3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride
SMILESCl.O=[N+]([O-])c1cccnc1S(=O)C1CCNC1
InChIInChI=1S/C9H11N3O3S.ClH/c13-12(14)8-2-1-4-11-9(8)16(15)7-3-5-10-6-7;/h1-2,4,7,10H,3,5-6H2;1H
InChIKeyIZTOWWKXUGFCLM-UHFFFAOYSA-N
MW277.73 g/mol
LogP0.88
Rot. Bonds3

About 3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride

3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride (PubChem CID 71635648) has the molecular formula C9H12ClN3O3S and a molecular weight of 277.73 g/mol. Its IUPAC name is 3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride.

Molecular Properties

Compound Name3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride
PubChem CID71635648
Molecular FormulaC9H12ClN3O3S
Molecular Weight277.73 g/mol
Exact Mass277.03
IUPAC Name3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride
SMILESCl.O=[N+]([O-])c1cccnc1S(=O)C1CCNC1
InChIInChI=1S/C9H11N3O3S.ClH/c13-12(14)8-2-1-4-11-9(8)16(15)7-3-5-10-6-7;/h1-2,4,7,10H,3,5-6H2;1H
InChIKeyIZTOWWKXUGFCLM-UHFFFAOYSA-N
XLogP0.88
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 50.88
H-Bond Donors ≤ 51
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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Related Compounds

3-nitro-2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]pyridine
CID 97177793
3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine
CID 97177798
2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]pyridine-3-carbonitrile;hydrochloride
CID 170987698
2-methyl-3-[(3R)-pyrrolidin-3-yl]sulfinylpyrazine
CID 71638192
2-[(3R)-pyrrolidin-3-yl]sulfinylpyridine;hydrochloride
CID 71645428
3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid
CID 135303953
3-nitro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;hydrochloride
CID 53255983
3-nitro-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine;hydrochloride
CID 71635600
2-piperidin-3-ylsulfinylpyridine-3-carbonitrile
CID 71645971
3-nitro-2-[(3S)-pyrrolidin-3-yl]sulfonylpyridine
CID 71635607
3-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
CID 71008351
3-nitro-N-[(3S)-piperidin-3-yl]pyridin-2-amine;hydrochloride
CID 71635602

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride?
The IUPAC name of 3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride (CID 71635648) is 3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride.
What is the SMILES notation for 3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride?
The canonical SMILES for 3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride is Cl.O=[N+]([O-])c1cccnc1S(=O)C1CCNC1.
What is the InChIKey of 3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride?
The InChIKey is IZTOWWKXUGFCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S.ClH/c13-12(14)8-2-1-4-11-9(8)16(15)7-3-5-10-6-7;/h1-2,4,7,10H,3,5-6H2;1H.
What are the key properties of 3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride?
3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride has a molecular weight of 277.73 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride is sourced from PubChem (CID 71635648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).