ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C16H17N3O6 — CID 110190948

IUPACethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)C(C(N)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O6/c1-3-25-16(22)11-8(2)18-15(21)13(14(17)20)12(11)9-6-4-5-7-10(9)19(23)24/h4-7,12-13H,3H2,1-2H3,(H2,17,20)(H,18,21)
InChIKeyGYHONPSUKJXHFQ-UHFFFAOYSA-N
MW347.33 g/mol
LogP0.75
Rot. Bonds5

About ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 110190948) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID110190948
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Nameethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)C(C(N)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O6/c1-3-25-16(22)11-8(2)18-15(21)13(14(17)20)12(11)9-6-4-5-7-10(9)19(23)24/h4-7,12-13H,3H2,1-2H3,(H2,17,20)(H,18,21)
InChIKeyGYHONPSUKJXHFQ-UHFFFAOYSA-N
XLogP0.75
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588
diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57238502
3-O-ethyl 5-O-(2-methoxy-2-phenylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923824
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid
CID 10958547
prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 14627921
5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 56925590
ethyl (4R)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7318930
5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57324146
3-O-ethyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28871615
diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939572
2-phenoxyethyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412541

Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 110190948) is ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)C(C(N)=O)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is GYHONPSUKJXHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-3-25-16(22)11-8(2)18-15(21)13(14(17)20)12(11)9-6-4-5-7-10(9)19(23)24/h4-7,12-13H,3H2,1-2H3,(H2,17,20)(H,18,21).
What are the key properties of ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 347.33 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 110190948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).