2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide

C11H12ClN3O3S2 — CID 103747300

IUPAC2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide
SMILESO=C(NCC1CSCCS1)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN3O3S2/c12-10-3-8(9(5-13-10)15(17)18)11(16)14-4-7-6-19-1-2-20-7/h3,5,7H,1-2,4,6H2,(H,14,16)
InChIKeyHTJYXWJIDFVZRB-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.22
Rot. Bonds4

About 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide

2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide (PubChem CID 103747300) has the molecular formula C11H12ClN3O3S2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide
PubChem CID103747300
Molecular FormulaC11H12ClN3O3S2
Molecular Weight333.82 g/mol
Exact Mass333.00
IUPAC Name2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide
SMILESO=C(NCC1CSCCS1)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN3O3S2/c12-10-3-8(9(5-13-10)15(17)18)11(16)14-4-7-6-19-1-2-20-7/h3,5,7H,1-2,4,6H2,(H,14,16)
InChIKeyHTJYXWJIDFVZRB-UHFFFAOYSA-N
XLogP2.22
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.22
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

2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
CID 113254749
3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide
CID 115686974
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
2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide
CID 113250953
2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide
CID 115687003
2-chloro-N-[(2S)-2-hydroxypropyl]-5-nitropyridine-4-carboxamide
CID 103885996
5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide
CID 115684594
N-butyl-2-chloro-5-nitropyridine-4-carboxamide
CID 103730741
2-chloro-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridine-4-carboxamide
CID 104583556
2-chloro-N-cyclopentyl-5-nitropyridine-4-carboxamide
CID 103730768
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide
CID 103730707

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide (CID 103747300) is 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide is O=C(NCC1CSCCS1)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide?
The InChIKey is HTJYXWJIDFVZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S2/c12-10-3-8(9(5-13-10)15(17)18)11(16)14-4-7-6-19-1-2-20-7/h3,5,7H,1-2,4,6H2,(H,14,16).
What are the key properties of 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide?
2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide has a molecular weight of 333.82 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 103747300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).