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

C17H18N2O6 — CID 70052529

IUPACdimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2[N+](=O)[O-])C(C)=C(C(=O)OC)C1
InChIInChI=1S/C17H18N2O6/c1-10-12(16(20)24-3)9-13(17(21)25-4)11(2)18(10)14-7-5-6-8-15(14)19(22)23/h5-8H,9H2,1-4H3
InChIKeyFKIFBOKVJDBBCB-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.70
Rot. Bonds4

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

dimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 70052529) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID70052529
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Namedimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2[N+](=O)[O-])C(C)=C(C(=O)OC)C1
InChIInChI=1S/C17H18N2O6/c1-10-12(16(20)24-3)9-13(17(21)25-4)11(2)18(10)14-7-5-6-8-15(14)19(22)23/h5-8H,9H2,1-4H3
InChIKeyFKIFBOKVJDBBCB-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 70052529) is dimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N(c2ccccc2[N+](=O)[O-])C(C)=C(C(=O)OC)C1.
What is the InChIKey of dimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is FKIFBOKVJDBBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-10-12(16(20)24-3)9-13(17(21)25-4)11(2)18(10)14-7-5-6-8-15(14)19(22)23/h5-8H,9H2,1-4H3.
What are the key properties of dimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 346.34 g/mol, XLogP of 2.70, 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-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 70052529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).