3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid

C10H11N3O5S — CID 135303953

IUPAC3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(S(=O)c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C10H11N3O5S/c14-10(15)12-5-3-7(6-12)19(18)9-8(13(16)17)2-1-4-11-9/h1-2,4,7H,3,5-6H2,(H,14,15)
InChIKeyFSOCJQVLVKYCEU-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.85
Rot. Bonds3

About 3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid

3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid (PubChem CID 135303953) has the molecular formula C10H11N3O5S and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid
PubChem CID135303953
Molecular FormulaC10H11N3O5S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(S(=O)c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C10H11N3O5S/c14-10(15)12-5-3-7(6-12)19(18)9-8(13(16)17)2-1-4-11-9/h1-2,4,7H,3,5-6H2,(H,14,15)
InChIKeyFSOCJQVLVKYCEU-UHFFFAOYSA-N
XLogP0.85
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.85
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

tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97171882
3-nitro-2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]pyridine
CID 97177793
3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride
CID 71635648
3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine
CID 97177798
tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97171452
tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646778
1-[N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperidine-4-carboxamide
CID 100575509
tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171290
2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone
CID 155163660
cyclohexyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone
CID 47053881
4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid
CID 69022024
2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 61371100

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid (CID 135303953) is 3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(S(=O)c2ncccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid?
The InChIKey is FSOCJQVLVKYCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5S/c14-10(15)12-5-3-7(6-12)19(18)9-8(13(16)17)2-1-4-11-9/h1-2,4,7H,3,5-6H2,(H,14,15).
What are the key properties of 3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid?
3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid has a molecular weight of 285.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135303953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).