4-[(3-nitro-2-pyridinyl)sulfanyl]aniline

C11H9N3O2S — CID 11837506

IUPAC4-[(3-nitro-2-pyridinyl)sulfanyl]aniline
SMILESNc1ccc(Sc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C11H9N3O2S/c12-8-3-5-9(6-4-8)17-11-10(14(15)16)2-1-7-13-11/h1-7H,12H2
InChIKeyQJGIBVJTRZNORT-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.72
Rot. Bonds3

About 4-[(3-nitro-2-pyridinyl)sulfanyl]aniline

4-[(3-nitro-2-pyridinyl)sulfanyl]aniline (PubChem CID 11837506) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 4-[(3-nitro-2-pyridinyl)sulfanyl]aniline.

Molecular Properties

Compound Name4-[(3-nitro-2-pyridinyl)sulfanyl]aniline
PubChem CID11837506
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name4-[(3-nitro-2-pyridinyl)sulfanyl]aniline
SMILESNc1ccc(Sc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C11H9N3O2S/c12-8-3-5-9(6-4-8)17-11-10(14(15)16)2-1-7-13-11/h1-7H,12H2
InChIKeyQJGIBVJTRZNORT-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

2-[(4-Nitrobenzyl)sulfanyl]pyridine
CID 677063
2-(Benzylthio)-3-nitropyridine
CID 507300
2-(Phenylsulfanyl)pyridin-3-amine
CID 819361
2-[(4-Chlorophenyl)thio]-3-nitropyridine
CID 2774370
5-Nitro-2-pyridin-2-ylsulfanylpyridine
CID 2801413
1-Methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine
CID 3248332
Pyridine, 4-[2-[(4-nitrophenyl)thio]ethyl]-
CID 761518
4-Methylphenyl 3-nitro-2-pyridinyl sulfone
CID 1491276
2-nitro-N-(pyridin-3-yl)benzenesulfonamide
CID 2164527
3-Nitro-2-pyridyl phenyl sulfone
CID 371687
6-(Phenylsulfanyl)-3-pyridinamine
CID 699576
3-Nitro-2-[(4-methylphenyl)sulfanyl]pyridine
CID 737274

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitro-2-pyridinyl)sulfanyl]aniline?
The IUPAC name of 4-[(3-nitro-2-pyridinyl)sulfanyl]aniline (CID 11837506) is 4-[(3-nitro-2-pyridinyl)sulfanyl]aniline.
What is the SMILES notation for 4-[(3-nitro-2-pyridinyl)sulfanyl]aniline?
The canonical SMILES for 4-[(3-nitro-2-pyridinyl)sulfanyl]aniline is Nc1ccc(Sc2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(3-nitro-2-pyridinyl)sulfanyl]aniline?
The InChIKey is QJGIBVJTRZNORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c12-8-3-5-9(6-4-8)17-11-10(14(15)16)2-1-7-13-11/h1-7H,12H2.
What are the key properties of 4-[(3-nitro-2-pyridinyl)sulfanyl]aniline?
4-[(3-nitro-2-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-[(3-nitro-2-pyridinyl)sulfanyl]aniline is sourced from PubChem (CID 11837506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).