2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid

C21H17N3O8 — CID 150974896

IUPAC2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=CN1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O8/c1-12-18(21(27)28)19(13-6-4-7-15(9-13)23(29)30)16(20(25)26)11-22(12)10-14-5-2-3-8-17(14)24(31)32/h2-9,11,19H,10H2,1H3,(H,25,26)(H,27,28)
InChIKeyLOWRZRARVCPSPO-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.43
Rot. Bonds7

About 2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid

2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 150974896) has the molecular formula C21H17N3O8 and a molecular weight of 439.38 g/mol. Its IUPAC name is 2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid
PubChem CID150974896
Molecular FormulaC21H17N3O8
Molecular Weight439.38 g/mol
Exact Mass439.10
IUPAC Name2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=CN1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O8/c1-12-18(21(27)28)19(13-6-4-7-15(9-13)23(29)30)16(20(25)26)11-22(12)10-14-5-2-3-8-17(14)24(31)32/h2-9,11,19H,10H2,1H3,(H,25,26)(H,27,28)
InChIKeyLOWRZRARVCPSPO-UHFFFAOYSA-N
XLogP3.43
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
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-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 141094936
1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 69426872
2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67937597
2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 21486008
diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 3995516
(4R)-1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602969
1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602968
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 141216790
ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890
methyl (2S,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982646
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid (CID 150974896) is 2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=CN1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is LOWRZRARVCPSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O8/c1-12-18(21(27)28)19(13-6-4-7-15(9-13)23(29)30)16(20(25)26)11-22(12)10-14-5-2-3-8-17(14)24(31)32/h2-9,11,19H,10H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid?
2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 439.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 150974896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).