2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid

C15H14N2O6 — CID 18913541

IUPAC2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)=C(C)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O6/c1-8-12(14(18)19)7-13(15(20)21)9(2)16(8)10-4-3-5-11(6-10)17(22)23/h3-6H,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOWEATIMWNOHHRL-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.52
Rot. Bonds4

About 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid

2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 18913541) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
PubChem CID18913541
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)=C(C)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O6/c1-8-12(14(18)19)7-13(15(20)21)9(2)16(8)10-4-3-5-11(6-10)17(22)23/h3-6H,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOWEATIMWNOHHRL-UHFFFAOYSA-N
XLogP2.52
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid (CID 18913541) is 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)CC(C(=O)O)=C(C)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is OWEATIMWNOHHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-8-12(14(18)19)7-13(15(20)21)9(2)16(8)10-4-3-5-11(6-10)17(22)23/h3-6H,7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 318.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 18913541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).