4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid

C10H12N2O4S2 — CID 22382883

IUPAC4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid
SMILESCC(CCC(=O)O)SSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H12N2O4S2/c1-7(2-5-10(13)14)17-18-9-4-3-8(6-11-9)12(15)16/h3-4,6-7H,2,5H2,1H3,(H,13,14)
InChIKeyPRPUZAGHPOFJRJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.98
Rot. Bonds7

About 4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid

4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid (PubChem CID 22382883) has the molecular formula C10H12N2O4S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid.

Molecular Properties

Compound Name4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid
PubChem CID22382883
Molecular FormulaC10H12N2O4S2
Molecular Weight288.35 g/mol
Exact Mass288.02
IUPAC Name4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid
SMILESCC(CCC(=O)O)SSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H12N2O4S2/c1-7(2-5-10(13)14)17-18-9-4-3-8(6-11-9)12(15)16/h3-4,6-7H,2,5H2,1H3,(H,13,14)
InChIKeyPRPUZAGHPOFJRJ-UHFFFAOYSA-N
XLogP2.98
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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

4-[(5-nitro-2-pyridinyl)disulfanyl]pentanamide
CID 88563057
(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol
CID 126748954
2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine
CID 118938615
(2,5-dioxopyrrolidin-1-yl) (4R)-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoate
CID 124526969
2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate
CID 129070867
2-(ethyldisulfanyl)-5-nitropyridine
CID 58752642
3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate
CID 135304096
chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate
CID 135304033
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol
CID 159992126
4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid
CID 82033774
3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid
CID 82032766
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid?
The IUPAC name of 4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid (CID 22382883) is 4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid.
What is the SMILES notation for 4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid?
The canonical SMILES for 4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid is CC(CCC(=O)O)SSc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid?
The InChIKey is PRPUZAGHPOFJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S2/c1-7(2-5-10(13)14)17-18-9-4-3-8(6-11-9)12(15)16/h3-4,6-7H,2,5H2,1H3,(H,13,14).
What are the key properties of 4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid?
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid is sourced from PubChem (CID 22382883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).