2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide

C11H14ClN3O3S — CID 113247231

IUPAC2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide
SMILESCSCCCCNC(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O3S/c1-19-7-3-2-5-14-11(16)8-4-6-13-10(12)9(8)15(17)18/h4,6H,2-3,5,7H2,1H3,(H,14,16)
InChIKeyQXLAUPOLMGEDGA-UHFFFAOYSA-N
MW303.77 g/mol
LogP2.52
Rot. Bonds7

About 2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide

2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide (PubChem CID 113247231) has the molecular formula C11H14ClN3O3S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide
PubChem CID113247231
Molecular FormulaC11H14ClN3O3S
Molecular Weight303.77 g/mol
Exact Mass303.04
IUPAC Name2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide
SMILESCSCCCCNC(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O3S/c1-19-7-3-2-5-14-11(16)8-4-6-13-10(12)9(8)15(17)18/h4,6H,2-3,5,7H2,1H3,(H,14,16)
InChIKeyQXLAUPOLMGEDGA-UHFFFAOYSA-N
XLogP2.52
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(5-methylhexyl)-3-nitropyridine-4-carboxamide
CID 79209646
2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 113429004
2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 107299490
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide
CID 64865933
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide
CID 115700391
2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 64868063
2-chloro-N-[(1-methylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 113248375
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide
CID 115668438
2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide
CID 115735377
2-amino-3-nitro-N-pentylpyridine-4-carboxamide
CID 67636617
2-chloro-N',N'-dimethyl-3-nitropyridine-4-carbohydrazide
CID 83014753

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide (CID 113247231) is 2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide is CSCCCCNC(=O)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide?
The InChIKey is QXLAUPOLMGEDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3S/c1-19-7-3-2-5-14-11(16)8-4-6-13-10(12)9(8)15(17)18/h4,6H,2-3,5,7H2,1H3,(H,14,16).
What are the key properties of 2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide?
2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide has a molecular weight of 303.77 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 113247231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).