dimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate

C22H20N2O6 — CID 151144396

IUPACdimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(-c3ccccc3[N+](=O)[O-])cc2C)C=C(C(=O)OC)C1
InChIInChI=1S/C22H20N2O6/c1-14-10-15(18-6-4-5-7-20(18)24(27)28)8-9-19(14)23-12-16(21(25)29-2)11-17(13-23)22(26)30-3/h4-10,12-13H,11H2,1-3H3
InChIKeyMWWOLFBADJIAJA-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.89
Rot. Bonds5

About dimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate

dimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 151144396) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is dimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID151144396
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Namedimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(-c3ccccc3[N+](=O)[O-])cc2C)C=C(C(=O)OC)C1
InChIInChI=1S/C22H20N2O6/c1-14-10-15(18-6-4-5-7-20(18)24(27)28)8-9-19(14)23-12-16(21(25)29-2)11-17(13-23)22(26)30-3/h4-10,12-13H,11H2,1-3H3
InChIKeyMWWOLFBADJIAJA-UHFFFAOYSA-N
XLogP3.89
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.89
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

1-(3-methylphenyl)-2-nitrobenzene
CID 12592509
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
methyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate
CID 69225625
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387428
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225
methyl 2-(4-nitronaphthalen-2-yl)benzoate
CID 67565279
methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate
CID 155933269
methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate
CID 5229288
ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate
CID 54507629
2-chloro-4-(2-nitrophenyl)benzoic acid
CID 70699639

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 151144396) is dimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(c2ccc(-c3ccccc3[N+](=O)[O-])cc2C)C=C(C(=O)OC)C1.
What is the InChIKey of dimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is MWWOLFBADJIAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-14-10-15(18-6-4-5-7-20(18)24(27)28)8-9-19(14)23-12-16(21(25)29-2)11-17(13-23)22(26)30-3/h4-10,12-13H,11H2,1-3H3.
What are the key properties of dimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 408.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 151144396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).