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

C18H20N2O6 — CID 1123519

IUPACdimethyl 1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O6/c1-10-14(17(21)25-4)16(12-6-8-13(9-7-12)20(23)24)15(18(22)26-5)11(2)19(10)3/h6-9,16H,1-5H3
InChIKeyKTROMQYPJIPJJD-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.52
Rot. Bonds4

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

dimethyl 1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1123519) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is dimethyl 1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1123519
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namedimethyl 1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O6/c1-10-14(17(21)25-4)16(12-6-8-13(9-7-12)20(23)24)15(18(22)26-5)11(2)19(10)3/h6-9,16H,1-5H3
InChIKeyKTROMQYPJIPJJD-UHFFFAOYSA-N
XLogP2.52
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1123519) is dimethyl 1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl 1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is KTROMQYPJIPJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-10-14(17(21)25-4)16(12-6-8-13(9-7-12)20(23)24)15(18(22)26-5)11(2)19(10)3/h6-9,16H,1-5H3.
What are the key properties of dimethyl 1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 360.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1123519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).