2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide

C11H14ClN3O4S — CID 103817351

IUPAC2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide
SMILESCSCC(C)(O)CNC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C11H14ClN3O4S/c1-11(17,6-20-2)5-14-10(16)8-3-7(15(18)19)4-13-9(8)12/h3-4,17H,5-6H2,1-2H3,(H,14,16)
InChIKeyUYMKIAQOZOZYTF-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.49
Rot. Bonds6

About 2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide

2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide (PubChem CID 103817351) has the molecular formula C11H14ClN3O4S and a molecular weight of 319.77 g/mol. Its IUPAC name is 2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide
PubChem CID103817351
Molecular FormulaC11H14ClN3O4S
Molecular Weight319.77 g/mol
Exact Mass319.04
IUPAC Name2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide
SMILESCSCC(C)(O)CNC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C11H14ClN3O4S/c1-11(17,6-20-2)5-14-10(16)8-3-7(15(18)19)4-13-9(8)12/h3-4,17H,5-6H2,1-2H3,(H,14,16)
InChIKeyUYMKIAQOZOZYTF-UHFFFAOYSA-N
XLogP1.49
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.49
H-Bond Donors ≤ 52
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-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide
CID 103803926
5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide
CID 113239579
2-chloro-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-3-carboxamide
CID 106291227
2-chloro-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
2-chloro-N-[2-(methylamino)-2-oxoethyl]-5-nitropyridine-3-carboxamide
CID 103803521
2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
CID 114046917
3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide
CID 106244981
N-(3-amino-2-hydroxy-3-oxopropyl)-2-chloro-5-nitropyridine-3-carboxamide
CID 106164488
2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide
CID 103803534
2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide
CID 103803947
2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide
CID 103803706
2-chloro-5-nitro-N-(1,2-oxazol-5-ylmethyl)pyridine-3-carboxamide
CID 114185998

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide (CID 103817351) is 2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide is CSCC(C)(O)CNC(=O)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of 2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide?
The InChIKey is UYMKIAQOZOZYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S/c1-11(17,6-20-2)5-14-10(16)8-3-7(15(18)19)4-13-9(8)12/h3-4,17H,5-6H2,1-2H3,(H,14,16).
What are the key properties of 2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide?
2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide has a molecular weight of 319.77 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 103817351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).