dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate

C19H22N2O6 — CID 1299724

IUPACdimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O6/c1-11(2)20-9-14(18(22)26-4)17(15(10-20)19(23)27-5)13-7-6-12(3)16(8-13)21(24)25/h6-11,17H,1-5H3
InChIKeyHXQQQVWXCTZYPP-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.82
Rot. Bonds5

About dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate (PubChem CID 1299724) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
PubChem CID1299724
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Namedimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O6/c1-11(2)20-9-14(18(22)26-4)17(15(10-20)19(23)27-5)13-7-6-12(3)16(8-13)21(24)25/h6-11,17H,1-5H3
InChIKeyHXQQQVWXCTZYPP-UHFFFAOYSA-N
XLogP2.82
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.82
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-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1313770
dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1303395
dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1307529
diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 3995516
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 6939227
methyl 6-methyl-4-(4-methyl-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 625482
dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 1094441
dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate
CID 4639150
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate
CID 60639260
methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842869
dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate
CID 1313651

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate (CID 1299724) is dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is HXQQQVWXCTZYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-11(2)20-9-14(18(22)26-4)17(15(10-20)19(23)27-5)13-7-6-12(3)16(8-13)21(24)25/h6-11,17H,1-5H3.
What are the key properties of dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 374.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1299724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).