5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid

C10H12N2O6S — CID 69065694

IUPAC5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid
SMILESO=C(O)CCCCS(=O)(=O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H12N2O6S/c13-10(14)3-1-2-6-19(17,18)9-5-4-8(7-11-9)12(15)16/h4-5,7H,1-3,6H2,(H,13,14)
InChIKeyUGPVMLBUAIHRHI-UHFFFAOYSA-N
MW288.28 g/mol
LogP1.02
Rot. Bonds7

About 5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid

5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid (PubChem CID 69065694) has the molecular formula C10H12N2O6S and a molecular weight of 288.28 g/mol. Its IUPAC name is 5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid.

Molecular Properties

Compound Name5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid
PubChem CID69065694
Molecular FormulaC10H12N2O6S
Molecular Weight288.28 g/mol
Exact Mass288.04
IUPAC Name5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid
SMILESO=C(O)CCCCS(=O)(=O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H12N2O6S/c13-10(14)3-1-2-6-19(17,18)9-5-4-8(7-11-9)12(15)16/h4-5,7H,1-3,6H2,(H,13,14)
InChIKeyUGPVMLBUAIHRHI-UHFFFAOYSA-N
XLogP1.02
TPSA127.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate
CID 11522870
2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid
CID 69066953
2-(benzenesulfonyl)-5-nitropyridine
CID 1477595
6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid
CID 39186293
5-nitro-2-propan-2-ylsulfonylpyridine
CID 23537091
4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid
CID 39186323
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid
CID 82033774
3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82309877
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid
CID 22382883
3-[ethyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 61009888
5-(4-propan-2-ylphenyl)sulfonylpentanoic acid
CID 28971936

Frequently Asked Questions

What is the IUPAC name of 5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid?
The IUPAC name of 5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid (CID 69065694) is 5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid.
What is the SMILES notation for 5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid?
The canonical SMILES for 5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid is O=C(O)CCCCS(=O)(=O)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid?
The InChIKey is UGPVMLBUAIHRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6S/c13-10(14)3-1-2-6-19(17,18)9-5-4-8(7-11-9)12(15)16/h4-5,7H,1-3,6H2,(H,13,14).
What are the key properties of 5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid?
5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid has a molecular weight of 288.28 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid is sourced from PubChem (CID 69065694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).