dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C19H22N2O7 — CID 102146847

IUPACdimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(CCO)C(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O7/c1-11-15(18(23)27-3)17(13-7-5-6-8-14(13)21(25)26)16(19(24)28-4)12(2)20(11)9-10-22/h5-8,17,22H,9-10H2,1-4H3
InChIKeyPGEPURWCAUOUIW-UHFFFAOYSA-N
MW390.39 g/mol
LogP1.88
Rot. Bonds6

About dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 102146847) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID102146847
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Namedimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(CCO)C(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O7/c1-11-15(18(23)27-3)17(13-7-5-6-8-14(13)21(25)26)16(19(24)28-4)12(2)20(11)9-10-22/h5-8,17,22H,9-10H2,1-4H3
InChIKeyPGEPURWCAUOUIW-UHFFFAOYSA-N
XLogP1.88
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 45103668
methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4280177
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
2,6-dimethyl-4-(2-nitrophenyl)-1-octyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid
CID 19844796
2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid
CID 19844801
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939572
3-O-methyl 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70427595
dimethyl 4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 102146845

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 102146847) is dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N(CCO)C(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is PGEPURWCAUOUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7/c1-11-15(18(23)27-3)17(13-7-5-6-8-14(13)21(25)26)16(19(24)28-4)12(2)20(11)9-10-22/h5-8,17,22H,9-10H2,1-4H3.
What are the key properties of dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 390.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 102146847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).