methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C17H18N2O5 — CID 10640153

IUPACmethyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O5/c1-9-14(11(3)20)16(15(10(2)18-9)17(21)24-4)12-5-7-13(8-6-12)19(22)23/h5-8,16,18H,1-4H3
InChIKeyITJQRIMCMAYJEL-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.59
Rot. Bonds4

About methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 10640153) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID10640153
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Namemethyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O5/c1-9-14(11(3)20)16(15(10(2)18-9)17(21)24-4)12-5-7-13(8-6-12)19(22)23/h5-8,16,18H,1-4H3
InChIKeyITJQRIMCMAYJEL-UHFFFAOYSA-N
XLogP2.59
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl (5R)-7-methyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1181166
2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 4111258
3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 23004128
dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
methyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118850
methyl (4S,7R)-7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118848
methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 22725211
4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
CID 19176749
methyl 7-methyl-5-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135473718
methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359670
methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 12990334
methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 997917

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 10640153) is methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ITJQRIMCMAYJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-9-14(11(3)20)16(15(10(2)18-9)17(21)24-4)12-5-7-13(8-6-12)19(22)23/h5-8,16,18H,1-4H3.
What are the key properties of methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10640153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).