2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide

C13H18ClN3O3 — CID 79209646

IUPAC2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide
SMILESCC(C)CCCCNC(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O3/c1-9(2)5-3-4-7-16-13(18)10-6-8-15-12(14)11(10)17(19)20/h6,8-9H,3-5,7H2,1-2H3,(H,16,18)
InChIKeyZWUMCDACQVSEHS-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.20
Rot. Bonds7

About 2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide

2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide (PubChem CID 79209646) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide
PubChem CID79209646
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide
SMILESCC(C)CCCCNC(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O3/c1-9(2)5-3-4-7-16-13(18)10-6-8-15-12(14)11(10)17(19)20/h6,8-9H,3-5,7H2,1-2H3,(H,16,18)
InChIKeyZWUMCDACQVSEHS-UHFFFAOYSA-N
XLogP3.20
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide
CID 113247231
2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 113429004
2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide
CID 113336666
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
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide
CID 115668438
2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide
CID 113242404
2-chloro-3-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-4-carboxamide
CID 103528773
2,3-difluoro-N-(7-methyloctyl)pyridine-4-carboxamide
CID 105380997
2-amino-3-nitro-N-pentylpyridine-4-carboxamide
CID 67636617

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide (CID 79209646) is 2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide is CC(C)CCCCNC(=O)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide?
The InChIKey is ZWUMCDACQVSEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-9(2)5-3-4-7-16-13(18)10-6-8-15-12(14)11(10)17(19)20/h6,8-9H,3-5,7H2,1-2H3,(H,16,18).
What are the key properties of 2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide?
2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide has a molecular weight of 299.76 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 79209646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).