diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C14H20BrNO4 — CID 102226295

IUPACdiethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CBr)=C(C(=O)OCC)C1C
InChIInChI=1S/C14H20BrNO4/c1-5-19-13(17)11-8(3)12(14(18)20-6-2)10(7-15)16-9(11)4/h8,16H,5-7H2,1-4H3
InChIKeyIAHMDAGVZYLHIB-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.27
Rot. Bonds5

About diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 102226295) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID102226295
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Namediethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CBr)=C(C(=O)OCC)C1C
InChIInChI=1S/C14H20BrNO4/c1-5-19-13(17)11-8(3)12(14(18)20-6-2)10(7-15)16-9(11)4/h8,16H,5-7H2,1-4H3
InChIKeyIAHMDAGVZYLHIB-UHFFFAOYSA-N
XLogP2.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655399
ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2778109
3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14743054
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
CID 135044119
CID 135044119
3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163122757
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
ethyl 5-ethyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 170528717
diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 90371743
diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19857279
ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102027126
ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 50940643

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 102226295) is diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CBr)=C(C(=O)OCC)C1C.
What is the InChIKey of diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IAHMDAGVZYLHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-5-19-13(17)11-8(3)12(14(18)20-6-2)10(7-15)16-9(11)4/h8,16H,5-7H2,1-4H3.
What are the key properties of diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 346.22 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 102226295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).