5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid

C10H13N3O5S — CID 114194524

IUPAC5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid
SMILESCS(=O)CCCNc1cnc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C10H13N3O5S/c1-19(18)4-2-3-11-8-6-12-9(13(16)17)5-7(8)10(14)15/h5-6,11H,2-4H2,1H3,(H,14,15)
InChIKeyUHSRMQCZGCYNBC-UHFFFAOYSA-N
MW287.30 g/mol
LogP0.87
Rot. Bonds7

About 5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid

5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid (PubChem CID 114194524) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid
PubChem CID114194524
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid
SMILESCS(=O)CCCNc1cnc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C10H13N3O5S/c1-19(18)4-2-3-11-8-6-12-9(13(16)17)5-7(8)10(14)15/h5-6,11H,2-4H2,1H3,(H,14,15)
InChIKeyUHSRMQCZGCYNBC-UHFFFAOYSA-N
XLogP0.87
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
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-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
CID 113487682
2-nitro-5-[[(E)-pent-3-enyl]amino]pyridine-4-carboxylic acid
CID 114194514
2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid
CID 114194485
2-nitro-5-(2-sulfamoylethylamino)pyridine-4-carboxylic acid
CID 114194432
5-[(2-methoxy-2-methylpropyl)amino]-2-nitropyridine-4-carboxylic acid
CID 114194513
5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitropyridine-4-carboxylic acid
CID 114194558
5-[(2,2-dimethylcyclopropyl)methylamino]-2-nitropyridine-4-carboxylic acid
CID 114194554
N-ethyl-2-nitro-5-(propylamino)pyridine-4-carboxamide
CID 114195863
4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid
CID 114907525
3-chloro-N-(3-methylsulfinylpropyl)-5-nitropyridin-2-amine
CID 113238811
2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile
CID 115620988
5-amino-2-nitropyridine-4-carboxylic acid
CID 127018665

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid?
The IUPAC name of 5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid (CID 114194524) is 5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid.
What is the SMILES notation for 5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid?
The canonical SMILES for 5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid is CS(=O)CCCNc1cnc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid?
The InChIKey is UHSRMQCZGCYNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-19(18)4-2-3-11-8-6-12-9(13(16)17)5-7(8)10(14)15/h5-6,11H,2-4H2,1H3,(H,14,15).
What are the key properties of 5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid?
5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid has a molecular weight of 287.30 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid is sourced from PubChem (CID 114194524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).