2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine

C8H11N3O2S2 — CID 118938615

IUPAC2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine
SMILESCC(CN)SSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C8H11N3O2S2/c1-6(4-9)14-15-8-3-2-7(5-10-8)11(12)13/h2-3,5-6H,4,9H2,1H3
InChIKeyCLQIYJQJWCUVJQ-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.08
Rot. Bonds5

About 2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine

2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine (PubChem CID 118938615) has the molecular formula C8H11N3O2S2 and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine.

Molecular Properties

Compound Name2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine
PubChem CID118938615
Molecular FormulaC8H11N3O2S2
Molecular Weight245.33 g/mol
Exact Mass245.03
IUPAC Name2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine
SMILESCC(CN)SSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C8H11N3O2S2/c1-6(4-9)14-15-8-3-2-7(5-10-8)11(12)13/h2-3,5-6H,4,9H2,1H3
InChIKeyCLQIYJQJWCUVJQ-UHFFFAOYSA-N
XLogP2.08
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.08
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

(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol
CID 126748954
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanamide
CID 88563057
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid
CID 22382883
2-(ethyldisulfanyl)-5-nitropyridine
CID 58752642
2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate
CID 129070867
5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine
CID 23624880
(2,5-dioxopyrrolidin-1-yl) (4R)-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoate
CID 124526969
ethane;2-methylsulfanyl-5-nitropyridine
CID 142860412
3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate
CID 135304096
2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380
[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate
CID 145294986
(2R)-1-(5-nitro-2-pyridinyl)propan-2-amine
CID 95028659

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine?
The IUPAC name of 2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine (CID 118938615) is 2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine.
What is the SMILES notation for 2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine?
The canonical SMILES for 2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine is CC(CN)SSc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine?
The InChIKey is CLQIYJQJWCUVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S2/c1-6(4-9)14-15-8-3-2-7(5-10-8)11(12)13/h2-3,5-6H,4,9H2,1H3.
What are the key properties of 2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine?
2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine has a molecular weight of 245.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine is sourced from PubChem (CID 118938615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).