2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide

C10H10ClN3O5S — CID 103803501

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H10ClN3O5S/c11-9-8(3-7(4-12-9)14(16)17)10(15)13-6-1-2-20(18,19)5-6/h3-4,6H,1-2,5H2,(H,13,15)
InChIKeyFNEIZZBVLAXZOI-UHFFFAOYSA-N
MW319.73 g/mol
LogP0.56
Rot. Bonds3

About 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide

2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide (PubChem CID 103803501) has the molecular formula C10H10ClN3O5S and a molecular weight of 319.73 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide
PubChem CID103803501
Molecular FormulaC10H10ClN3O5S
Molecular Weight319.73 g/mol
Exact Mass319.00
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H10ClN3O5S/c11-9-8(3-7(4-12-9)14(16)17)10(15)13-6-1-2-20(18,19)5-6/h3-4,6H,1-2,5H2,(H,13,15)
InChIKeyFNEIZZBVLAXZOI-UHFFFAOYSA-N
XLogP0.56
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.73
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225
2-chloro-N-(dicyclopropylmethyl)-5-nitropyridine-3-carboxamide
CID 103803498
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 6595863
N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108513508
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide
CID 43215623
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 82781177
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55477806
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine
CID 75374172
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3126628
2,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7090741
4-chloro-N-(1,1-dioxothiolan-3-yl)-2-hydroxybenzamide
CID 43176547

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide (CID 103803501) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide?
The InChIKey is FNEIZZBVLAXZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O5S/c11-9-8(3-7(4-12-9)14(16)17)10(15)13-6-1-2-20(18,19)5-6/h3-4,6H,1-2,5H2,(H,13,15).
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide has a molecular weight of 319.73 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 103803501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).