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

C17H18N2O6 — CID 70416142

IUPAC5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)N(c2ccccc2[N+](=O)[O-])C(C)=C(C(=O)O)C1
InChIInChI=1S/C17H18N2O6/c1-4-25-17(22)13-9-12(16(20)21)10(2)18(11(13)3)14-7-5-6-8-15(14)19(23)24/h5-8H,4,9H2,1-3H3,(H,20,21)
InChIKeyHKBUZOINAKVFSP-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.00
Rot. Bonds5

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

5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid (PubChem CID 70416142) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid
PubChem CID70416142
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)N(c2ccccc2[N+](=O)[O-])C(C)=C(C(=O)O)C1
InChIInChI=1S/C17H18N2O6/c1-4-25-17(22)13-9-12(16(20)21)10(2)18(11(13)3)14-7-5-6-8-15(14)19(23)24/h5-8H,4,9H2,1-3H3,(H,20,21)
InChIKeyHKBUZOINAKVFSP-UHFFFAOYSA-N
XLogP3.00
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid (CID 70416142) is 5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid is CCOC(=O)C1=C(C)N(c2ccccc2[N+](=O)[O-])C(C)=C(C(=O)O)C1.
What is the InChIKey of 5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The InChIKey is HKBUZOINAKVFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-4-25-17(22)13-9-12(16(20)21)10(2)18(11(13)3)14-7-5-6-8-15(14)19(23)24/h5-8H,4,9H2,1-3H3,(H,20,21).
What are the key properties of 5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid?
5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 70416142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).