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

C18H20N2O6 — CID 1313651

IUPACdimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate
SMILESCCCN1C=C(C(=O)OC)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C1
InChIInChI=1S/C18H20N2O6/c1-4-9-19-10-14(17(21)25-2)16(15(11-19)18(22)26-3)12-5-7-13(8-6-12)20(23)24/h5-8,10-11,16H,4,9H2,1-3H3
InChIKeyZCFJDMYOKWWWOY-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.52
Rot. Bonds6

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

dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 1313651) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate
PubChem CID1313651
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namedimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate
SMILESCCCN1C=C(C(=O)OC)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C1
InChIInChI=1S/C18H20N2O6/c1-4-9-19-10-14(17(21)25-2)16(15(11-19)18(22)26-3)12-5-7-13(8-6-12)20(23)24/h5-8,10-11,16H,4,9H2,1-3H3
InChIKeyZCFJDMYOKWWWOY-UHFFFAOYSA-N
XLogP2.52
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
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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Related Compounds

dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1289784
dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1264826
dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 1313529
5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
CID 10830389
dimethyl 4-(4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758715
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295292
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
CID 10738472
methyl (4R)-4-(4-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7994370
dimethyl 4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4114431
ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate
CID 134985601

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate (CID 1313651) is dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate is CCCN1C=C(C(=O)OC)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C1.
What is the InChIKey of dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ZCFJDMYOKWWWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-4-9-19-10-14(17(21)25-2)16(15(11-19)18(22)26-3)12-5-7-13(8-6-12)20(23)24/h5-8,10-11,16H,4,9H2,1-3H3.
What are the key properties of dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 360.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1313651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).