5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide

C10H10BrN3O3S — CID 114194367

IUPAC5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide
SMILESO=C(NC1CCSC1)c1cc([N+](=O)[O-])ncc1Br
InChIInChI=1S/C10H10BrN3O3S/c11-8-4-12-9(14(16)17)3-7(8)10(15)13-6-1-2-18-5-6/h3-4,6H,1-2,5H2,(H,13,15)
InChIKeyHGDRCELXTODGCY-UHFFFAOYSA-N
MW332.18 g/mol
LogP1.99
Rot. Bonds3

About 5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide

5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide (PubChem CID 114194367) has the molecular formula C10H10BrN3O3S and a molecular weight of 332.18 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide
PubChem CID114194367
Molecular FormulaC10H10BrN3O3S
Molecular Weight332.18 g/mol
Exact Mass330.96
IUPAC Name5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide
SMILESO=C(NC1CCSC1)c1cc([N+](=O)[O-])ncc1Br
InChIInChI=1S/C10H10BrN3O3S/c11-8-4-12-9(14(16)17)3-7(8)10(15)13-6-1-2-18-5-6/h3-4,6H,1-2,5H2,(H,13,15)
InChIKeyHGDRCELXTODGCY-UHFFFAOYSA-N
XLogP1.99
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-amino-2-bromo-N-(thiolan-3-yl)benzamide
CID 103062225
5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide
CID 130978376
5-bromo-N-morpholin-4-yl-2-nitropyridine-4-carboxamide
CID 114194317
(5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 114194377
N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide
CID 114194617
2-amino-3-fluoro-N-(thiolan-3-yl)pyridine-4-carboxamide
CID 103064706
3-nitro-2-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064779
3-chloro-4-nitro-N-(thian-3-yl)benzamide
CID 113342817
2-amino-3-nitro-N-(thian-3-yl)benzamide
CID 115679278
2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064701
3-fluoro-2-(methylamino)-N-(thiolan-3-yl)pyridine-4-carboxamide
CID 103064707
(5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 114194371

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide?
The IUPAC name of 5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide (CID 114194367) is 5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for 5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide?
The canonical SMILES for 5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide is O=C(NC1CCSC1)c1cc([N+](=O)[O-])ncc1Br.
What is the InChIKey of 5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide?
The InChIKey is HGDRCELXTODGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O3S/c11-8-4-12-9(14(16)17)3-7(8)10(15)13-6-1-2-18-5-6/h3-4,6H,1-2,5H2,(H,13,15).
What are the key properties of 5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide?
5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide has a molecular weight of 332.18 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 114194367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).