triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate

C20H20N2O9 — CID 175195848

IUPACtriethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate
SMILESCCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c(C(=O)OCC)c1=O
InChIInChI=1S/C20H20N2O9/c1-4-29-18(24)14-11-21(12-7-9-13(10-8-12)22(27)28)16(20(26)31-6-3)15(17(14)23)19(25)30-5-2/h7-11H,4-6H2,1-3H3
InChIKeyLKRGFCYOMVVOEE-UHFFFAOYSA-N
MW432.39 g/mol
LogP2.28
Rot. Bonds8

About triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate

triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate (PubChem CID 175195848) has the molecular formula C20H20N2O9 and a molecular weight of 432.39 g/mol. Its IUPAC name is triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate
PubChem CID175195848
Molecular FormulaC20H20N2O9
Molecular Weight432.39 g/mol
Exact Mass432.12
IUPAC Nametriethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate
SMILESCCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c(C(=O)OCC)c1=O
InChIInChI=1S/C20H20N2O9/c1-4-29-18(24)14-11-21(12-7-9-13(10-8-12)22(27)28)16(20(26)31-6-3)15(17(14)23)19(25)30-5-2/h7-11H,4-6H2,1-3H3
InChIKeyLKRGFCYOMVVOEE-UHFFFAOYSA-N
XLogP2.28
TPSA144.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate?
The IUPAC name of triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate (CID 175195848) is triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate.
What is the SMILES notation for triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate?
The canonical SMILES for triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate is CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c(C(=O)OCC)c1=O.
What is the InChIKey of triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate?
The InChIKey is LKRGFCYOMVVOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O9/c1-4-29-18(24)14-11-21(12-7-9-13(10-8-12)22(27)28)16(20(26)31-6-3)15(17(14)23)19(25)30-5-2/h7-11H,4-6H2,1-3H3.
What are the key properties of triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate?
triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate has a molecular weight of 432.39 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate is sourced from PubChem (CID 175195848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).