6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid

C11H13N3O6S — CID 81446708

IUPAC6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCCS2(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O6S/c15-11(16)7-4-9(14(17)18)10(12-5-7)13-6-8-2-1-3-21(8,19)20/h4-5,8H,1-3,6H2,(H,12,13)(H,15,16)
InChIKeyHHYAEDJLOBDNGN-UHFFFAOYSA-N
MW315.31 g/mol
LogP0.68
Rot. Bonds5

About 6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid

6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81446708) has the molecular formula C11H13N3O6S and a molecular weight of 315.31 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid
PubChem CID81446708
Molecular FormulaC11H13N3O6S
Molecular Weight315.31 g/mol
Exact Mass315.05
IUPAC Name6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCCS2(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O6S/c15-11(16)7-4-9(14(17)18)10(12-5-7)13-6-8-2-1-3-21(8,19)20/h4-5,8H,1-3,6H2,(H,12,13)(H,15,16)
InChIKeyHHYAEDJLOBDNGN-UHFFFAOYSA-N
XLogP0.68
TPSA139.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 50.68
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-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438306
6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-5-nitropyridine-3-carboxylic acid
CID 81446810
6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81437833
6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81448011
6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438166
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043375
6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438444
6-(cyclooctylamino)-5-nitropyridine-3-carboxylic acid
CID 81441566
5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81438043
6-(2-aminoethylamino)-5-nitropyridine-3-carboxylic acid
CID 81437835
6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81447399
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid (CID 81446708) is 6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid is O=C(O)c1cnc(NCC2CCCS2(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is HHYAEDJLOBDNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6S/c15-11(16)7-4-9(14(17)18)10(12-5-7)13-6-8-2-1-3-21(8,19)20/h4-5,8H,1-3,6H2,(H,12,13)(H,15,16).
What are the key properties of 6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid?
6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 315.31 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81446708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).