6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid

C10H11N3O6S — CID 81438166

IUPAC6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11N3O6S/c14-10(15)6-3-8(13(16)17)9(11-4-6)12-7-1-2-20(18,19)5-7/h3-4,7H,1-2,5H2,(H,11,12)(H,14,15)
InChIKeyPQYUZPVBDTXWLT-UHFFFAOYSA-N
MW301.28 g/mol
LogP0.29
Rot. Bonds4

About 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid

6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81438166) has the molecular formula C10H11N3O6S and a molecular weight of 301.28 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid
PubChem CID81438166
Molecular FormulaC10H11N3O6S
Molecular Weight301.28 g/mol
Exact Mass301.04
IUPAC Name6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11N3O6S/c14-10(15)6-3-8(13(16)17)9(11-4-6)12-7-1-2-20(18,19)5-7/h3-4,7H,1-2,5H2,(H,11,12)(H,14,15)
InChIKeyPQYUZPVBDTXWLT-UHFFFAOYSA-N
XLogP0.29
TPSA139.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(cyclooctylamino)-5-nitropyridine-3-carboxylic acid
CID 81441566
6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103471174
6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 81437711
3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid
CID 82784084
6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114546978
6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81446708
6-hydrazinyl-5-nitropyridine-3-carboxylic acid
CID 82862825
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438306
6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81447399
6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81437833
6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81448011

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid (CID 81438166) is 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid is O=C(O)c1cnc(NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is PQYUZPVBDTXWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O6S/c14-10(15)6-3-8(13(16)17)9(11-4-6)12-7-1-2-20(18,19)5-7/h3-4,7H,1-2,5H2,(H,11,12)(H,14,15).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid?
6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 301.28 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81438166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).