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

C14H13N3O6 — CID 141094936

IUPAC1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=CN1N
InChIInChI=1S/C14H13N3O6/c1-7-11(14(20)21)12(10(13(18)19)6-16(7)15)8-3-2-4-9(5-8)17(22)23/h2-6,12H,15H2,1H3,(H,18,19)(H,20,21)
InChIKeyKAAJTHFYEBGDFJ-UHFFFAOYSA-N
MW319.27 g/mol
LogP1.19
Rot. Bonds4

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

1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 141094936) has the molecular formula C14H13N3O6 and a molecular weight of 319.27 g/mol. Its IUPAC name is 1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
PubChem CID141094936
Molecular FormulaC14H13N3O6
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=CN1N
InChIInChI=1S/C14H13N3O6/c1-7-11(14(20)21)12(10(13(18)19)6-16(7)15)8-3-2-4-9(5-8)17(22)23/h2-6,12H,15H2,1H3,(H,18,19)(H,20,21)
InChIKeyKAAJTHFYEBGDFJ-UHFFFAOYSA-N
XLogP1.19
TPSA147.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid
CID 150974896
2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 21486008
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
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
(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
1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 141216790
diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 3995516
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 15004130
5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 173399174

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid (CID 141094936) is 1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=CN1N.
What is the InChIKey of 1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is KAAJTHFYEBGDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6/c1-7-11(14(20)21)12(10(13(18)19)6-16(7)15)8-3-2-4-9(5-8)17(22)23/h2-6,12H,15H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 319.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 141094936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).