4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide

C15H16N3O4+ — CID 5171483

IUPAC4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cccc(C)[nH+]2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4/c1-3-22-13-8-7-11(9-12(13)18(20)21)15(19)17-14-6-4-5-10(2)16-14/h4-9H,3H2,1-2H3,(H,16,17,19)/p+1
InChIKeyRRVRUYQJCJUQMY-UHFFFAOYSA-O
MW302.31 g/mol
LogP2.37
Rot. Bonds5

About 4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide

4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide (PubChem CID 5171483) has the molecular formula C15H16N3O4+ and a molecular weight of 302.31 g/mol. Its IUPAC name is 4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide
PubChem CID5171483
Molecular FormulaC15H16N3O4+
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cccc(C)[nH+]2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4/c1-3-22-13-8-7-11(9-12(13)18(20)21)15(19)17-14-6-4-5-10(2)16-14/h4-9H,3H2,1-2H3,(H,16,17,19)/p+1
InChIKeyRRVRUYQJCJUQMY-UHFFFAOYSA-O
XLogP2.37
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)benzamide
CID 4694654
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
4-ethoxy-3-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 9394635
N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide
CID 9392336
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide
CID 1095405
4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827071
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 924644
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1339515
N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide
CID 51112941

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide (CID 5171483) is 4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2cccc(C)[nH+]2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide?
The InChIKey is RRVRUYQJCJUQMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3O4/c1-3-22-13-8-7-11(9-12(13)18(20)21)15(19)17-14-6-4-5-10(2)16-14/h4-9H,3H2,1-2H3,(H,16,17,19)/p+1.
What are the key properties of 4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide?
4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide has a molecular weight of 302.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 5171483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).