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

C15H14N2O6 — CID 139770407

IUPAC1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCCN1C=C(C(=O)O)C(c2ccccc2[N+](=O)[O-])C(C(=O)O)=C1
InChIInChI=1S/C15H14N2O6/c1-2-16-7-10(14(18)19)13(11(8-16)15(20)21)9-5-3-4-6-12(9)17(22)23/h3-8,13H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyJDGMPULKVJAPGK-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.95
Rot. Bonds5

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

1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 139770407) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
PubChem CID139770407
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCCN1C=C(C(=O)O)C(c2ccccc2[N+](=O)[O-])C(C(=O)O)=C1
InChIInChI=1S/C15H14N2O6/c1-2-16-7-10(14(18)19)13(11(8-16)15(20)21)9-5-3-4-6-12(9)17(22)23/h3-8,13H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyJDGMPULKVJAPGK-UHFFFAOYSA-N
XLogP1.95
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone
CID 1091254
2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid
CID 139770410
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 130229980
diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939572
3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid
CID 10958547
benzene;2-nitrobenzoic acid
CID 19891435
2-nitroaniline;propanoic acid
CID 175475481
dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139939547
2,6-dimethyl-4-(2-nitrophenyl)-1-octyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid
CID 19844796
ethyl (3R,4R)-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895902
2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid
CID 19844801

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid (CID 139770407) is 1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid is CCN1C=C(C(=O)O)C(c2ccccc2[N+](=O)[O-])C(C(=O)O)=C1.
What is the InChIKey of 1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is JDGMPULKVJAPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-2-16-7-10(14(18)19)13(11(8-16)15(20)21)9-5-3-4-6-12(9)17(22)23/h3-8,13H,2H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 318.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 139770407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).