dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate

C17H18N2O6 — CID 140983490

IUPACdimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)OC)C1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O6/c1-10-13(16(20)24-3)15(19(22)23)14(17(21)25-4)11(2)18(10)12-8-6-5-7-9-12/h5-9,15H,1-4H3
InChIKeyLKIWIXHBXCEWNK-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.05
Rot. Bonds4

About dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 140983490) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate
PubChem CID140983490
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Namedimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)OC)C1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O6/c1-10-13(16(20)24-3)15(19(22)23)14(17(21)25-4)11(2)18(10)12-8-6-5-7-9-12/h5-9,15H,1-4H3
InChIKeyLKIWIXHBXCEWNK-UHFFFAOYSA-N
XLogP2.05
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
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

diethyl 2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 13586540
dimethyl 2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 19589496
dimethyl 2,6-dimethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 20068869
3,5-Diethyl 1,4-dihydro-2,6-dimethyl-1-(4-nitrophenyl)-4-oxo-3,5-pyridinedicarboxylate
CID 21515602
Dimethyl 2,6-dimethyl-4-oxo-1-phenylpyridine-3,5-dicarboxylate
CID 21515610
Methyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate
CID 68720342
Methyl 2-[1-(4-nitrophenyl)pyrrolidin-2-yl]prop-2-enoate
CID 69930337
dimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 70052529
5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 70416142
2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-4-nitro-1-phenyl-4H-pyridin-3-yl]acetic acid
CID 88118384
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 88227790
3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 88674324

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate (CID 140983490) is dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)OC)C1[N+](=O)[O-].
What is the InChIKey of dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is LKIWIXHBXCEWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-10-13(16(20)24-3)15(19(22)23)14(17(21)25-4)11(2)18(10)12-8-6-5-7-9-12/h5-9,15H,1-4H3.
What are the key properties of dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 346.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 140983490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).