2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide

C11H12ClN3O3S — CID 113254749

IUPAC2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
SMILESO=C(NCC1CCCS1)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN3O3S/c12-10-4-8(9(6-13-10)15(17)18)11(16)14-5-7-2-1-3-19-7/h4,6-7H,1-3,5H2,(H,14,16)
InChIKeyLTLYZXUBTUIQNP-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.27
Rot. Bonds4

About 2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide

2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide (PubChem CID 113254749) has the molecular formula C11H12ClN3O3S and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
PubChem CID113254749
Molecular FormulaC11H12ClN3O3S
Molecular Weight301.75 g/mol
Exact Mass301.03
IUPAC Name2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
SMILESO=C(NCC1CCCS1)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN3O3S/c12-10-4-8(9(6-13-10)15(17)18)11(16)14-5-7-2-1-3-19-7/h4,6-7H,1-3,5H2,(H,14,16)
InChIKeyLTLYZXUBTUIQNP-UHFFFAOYSA-N
XLogP2.27
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide
CID 103747300
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103732194
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733781
5-hydrazinyl-2-nitro-N-(thiolan-2-ylmethyl)benzamide
CID 80586206
2-chloro-N-cyclopentyl-5-nitropyridine-4-carboxamide
CID 103730768
2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide
CID 113250953
2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide
CID 104957413
N-butyl-2-chloro-5-nitropyridine-4-carboxamide
CID 103730741
2-chloro-N-[(2S)-2-hydroxypropyl]-5-nitropyridine-4-carboxamide
CID 103885996
4-chloro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide
CID 81233110
2-chloro-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridine-4-carboxamide
CID 104583556
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide
CID 103730707

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide (CID 113254749) is 2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide is O=C(NCC1CCCS1)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide?
The InChIKey is LTLYZXUBTUIQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S/c12-10-4-8(9(6-13-10)15(17)18)11(16)14-5-7-2-1-3-19-7/h4,6-7H,1-3,5H2,(H,14,16).
What are the key properties of 2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide?
2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide has a molecular weight of 301.75 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 113254749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).