4-[(6-nitro-3-pyridinyl)sulfanyl]aniline

C11H9N3O2S — CID 166064688

IUPAC4-[(6-nitro-3-pyridinyl)sulfanyl]aniline
SMILESNc1ccc(Sc2ccc([N+](=O)[O-])nc2)cc1
InChIInChI=1S/C11H9N3O2S/c12-8-1-3-9(4-2-8)17-10-5-6-11(13-7-10)14(15)16/h1-7H,12H2
InChIKeyHMQUWZODAQAMDW-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.72
Rot. Bonds3

About 4-[(6-nitro-3-pyridinyl)sulfanyl]aniline

4-[(6-nitro-3-pyridinyl)sulfanyl]aniline (PubChem CID 166064688) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 4-[(6-nitro-3-pyridinyl)sulfanyl]aniline.

Molecular Properties

Compound Name4-[(6-nitro-3-pyridinyl)sulfanyl]aniline
PubChem CID166064688
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name4-[(6-nitro-3-pyridinyl)sulfanyl]aniline
SMILESNc1ccc(Sc2ccc([N+](=O)[O-])nc2)cc1
InChIInChI=1S/C11H9N3O2S/c12-8-1-3-9(4-2-8)17-10-5-6-11(13-7-10)14(15)16/h1-7H,12H2
InChIKeyHMQUWZODAQAMDW-UHFFFAOYSA-N
XLogP2.72
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

6-[(6-nitro-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 61305001
4-(4-aminophenyl)sulfanylaniline
CID 8765
5-(ethyldisulfanyl)-2-nitropyridine;propane
CID 176697685
4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride
CID 172767370
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
4-(3H-benzimidazol-5-ylsulfanyl)aniline
CID 13484920
2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid
CID 107768410
(2R)-2-amino-2-(6-nitro-3-pyridinyl)ethanol
CID 130703554
4-(4-aminophenyl)sulfanylphenol
CID 22026416
5-methyl-1-(6-nitro-3-pyridinyl)-2H-pyrazine
CID 172754083
azanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine
CID 157136653
4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol
CID 171881245

Frequently Asked Questions

What is the IUPAC name of 4-[(6-nitro-3-pyridinyl)sulfanyl]aniline?
The IUPAC name of 4-[(6-nitro-3-pyridinyl)sulfanyl]aniline (CID 166064688) is 4-[(6-nitro-3-pyridinyl)sulfanyl]aniline.
What is the SMILES notation for 4-[(6-nitro-3-pyridinyl)sulfanyl]aniline?
The canonical SMILES for 4-[(6-nitro-3-pyridinyl)sulfanyl]aniline is Nc1ccc(Sc2ccc([N+](=O)[O-])nc2)cc1.
What is the InChIKey of 4-[(6-nitro-3-pyridinyl)sulfanyl]aniline?
The InChIKey is HMQUWZODAQAMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c12-8-1-3-9(4-2-8)17-10-5-6-11(13-7-10)14(15)16/h1-7H,12H2.
What are the key properties of 4-[(6-nitro-3-pyridinyl)sulfanyl]aniline?
4-[(6-nitro-3-pyridinyl)sulfanyl]aniline has a molecular weight of 247.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitro-3-pyridinyl)sulfanyl]aniline is sourced from PubChem (CID 166064688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).