2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide

C16H16ClN3O3 — CID 5302624

IUPAC2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide
SMILESCCc1ccc(NC(=O)c2c(Cl)nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C16H16ClN3O3/c1-4-11-5-7-12(8-6-11)19-16(21)13-9(2)14(20(22)23)10(3)18-15(13)17/h5-8H,4H2,1-3H3,(H,19,21)
InChIKeyJPVQAWMZMNOPET-UHFFFAOYSA-N
MW333.78 g/mol
LogP4.07
Rot. Bonds4

About 2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide

2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide (PubChem CID 5302624) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide
PubChem CID5302624
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide
SMILESCCc1ccc(NC(=O)c2c(Cl)nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C16H16ClN3O3/c1-4-11-5-7-12(8-6-11)19-16(21)13-9(2)14(20(22)23)10(3)18-15(13)17/h5-8H,4H2,1-3H3,(H,19,21)
InChIKeyJPVQAWMZMNOPET-UHFFFAOYSA-N
XLogP4.07
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(4-ethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281528
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide
CID 19264817
N-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340
6-N-(4-ethylphenyl)-2-N-(4-methylphenyl)pyridine-2,6-dicarboxamide
CID 109100178
N-[4-[[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23482971
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide
CID 4988275
2-amino-N-(4-ethylphenyl)-6-methylbenzamide
CID 16788782
N-(4-ethylphenyl)-6-methylpyridazine-3-carboxamide
CID 110705292
N-(4-ethylphenyl)-5-methyl-2H-triazole-4-carboxamide
CID 110691732
N-(4-ethylphenyl)-5-fluoro-2-nitrobenzamide
CID 60875833
N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420088

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide (CID 5302624) is 2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide is CCc1ccc(NC(=O)c2c(Cl)nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide?
The InChIKey is JPVQAWMZMNOPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-4-11-5-7-12(8-6-11)19-16(21)13-9(2)14(20(22)23)10(3)18-15(13)17/h5-8H,4H2,1-3H3,(H,19,21).
What are the key properties of 2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide?
2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide has a molecular weight of 333.78 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 5302624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).