methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C15H15N3O6 — CID 139669722

IUPACmethyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=CC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O6/c1-8-6-12(14(9(2)16-8)15(19)24-3)11-5-4-10(17(20)21)7-13(11)18(22)23/h4-7,12,16H,1-3H3
InChIKeyLGALEZAGIZXLMM-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.54
Rot. Bonds4

About methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 139669722) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID139669722
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Namemethyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=CC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O6/c1-8-6-12(14(9(2)16-8)15(19)24-3)11-5-4-10(17(20)21)7-13(11)18(22)23/h4-7,12,16H,1-3H3
InChIKeyLGALEZAGIZXLMM-UHFFFAOYSA-N
XLogP2.54
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 139622100
dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
methyl (4R)-4-(2-hydroxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7572042
methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 67707781
dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457003
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
methyl 2,6-dimethyl-4-[2-[(3-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate
CID 13242150
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 139669722) is methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=CC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is LGALEZAGIZXLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6/c1-8-6-12(14(9(2)16-8)15(19)24-3)11-5-4-10(17(20)21)7-13(11)18(22)23/h4-7,12,16H,1-3H3.
What are the key properties of methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 333.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 139669722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).