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

C18H20N2O6 — CID 118657460

IUPACdimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O6/c1-9-7-6-8-12(16(9)20(23)24)15-13(17(21)25-4)10(2)19-11(3)14(15)18(22)26-5/h6-8,15,19H,1-5H3
InChIKeyGSWYQEYCBNEGKA-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.48
Rot. Bonds4

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

dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 118657460) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID118657460
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namedimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O6/c1-9-7-6-8-12(16(9)20(23)24)15-13(17(21)25-4)10(2)19-11(3)14(15)18(22)26-5/h6-8,15,19H,1-5H3
InChIKeyGSWYQEYCBNEGKA-UHFFFAOYSA-N
XLogP2.48
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.48
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

3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14129938
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
dimethyl 4-(2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4232319
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 173365526
methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 13121190
dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15225370
methyl 5-(furan-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70465706
3-O-methyl 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70427595
CID 70587831
CID 70587831

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 118657460) is dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GSWYQEYCBNEGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-9-7-6-8-12(16(9)20(23)24)15-13(17(21)25-4)10(2)19-11(3)14(15)18(22)26-5/h6-8,15,19H,1-5H3.
What are the key properties of dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 360.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 118657460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).