dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C19H22N2O8 — CID 18948967

IUPACdimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(OCCO[N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O8/c1-11-15(18(22)26-3)17(16(12(2)20-11)19(23)27-4)13-6-5-7-14(10-13)28-8-9-29-21(24)25/h5-7,10,17,20H,8-9H2,1-4H3
InChIKeyLXGGPTKKYZLOAQ-UHFFFAOYSA-N
MW406.39 g/mol
LogP1.85
Rot. Bonds8

About dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 18948967) has the molecular formula C19H22N2O8 and a molecular weight of 406.39 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID18948967
Molecular FormulaC19H22N2O8
Molecular Weight406.39 g/mol
Exact Mass406.14
IUPAC Namedimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(OCCO[N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O8/c1-11-15(18(22)26-3)17(16(12(2)20-11)19(23)27-4)13-6-5-7-14(10-13)28-8-9-29-21(24)25/h5-7,10,17,20H,8-9H2,1-4H3
InChIKeyLXGGPTKKYZLOAQ-UHFFFAOYSA-N
XLogP1.85
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
5-O-[2-[4-(2-aminoethyl)phenoxy]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70393862
dimethyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11645365
dimethyl 4-[3-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14050488
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
5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70437226
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 67707781
5-O-[(4-methoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887809
5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13318041
methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7317875

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 18948967) is dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(OCCO[N+](=O)[O-])c1.
What is the InChIKey of dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LXGGPTKKYZLOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O8/c1-11-15(18(22)26-3)17(16(12(2)20-11)19(23)27-4)13-6-5-7-14(10-13)28-8-9-29-21(24)25/h5-7,10,17,20H,8-9H2,1-4H3.
What are the key properties of dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 406.39 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 18948967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).