methyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate

C12H15NO5 — CID 14918500

IUPACmethyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate
SMILESCCOC(=O)CC1C(C=O)=CC=CN1C(=O)OC
InChIInChI=1S/C12H15NO5/c1-3-18-11(15)7-10-9(8-14)5-4-6-13(10)12(16)17-2/h4-6,8,10H,3,7H2,1-2H3
InChIKeyIZZLRLBPCSLHQF-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.03
Rot. Bonds4

About methyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate

methyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate (PubChem CID 14918500) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate
PubChem CID14918500
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate
SMILESCCOC(=O)CC1C(C=O)=CC=CN1C(=O)OC
InChIInChI=1S/C12H15NO5/c1-3-18-11(15)7-10-9(8-14)5-4-6-13(10)12(16)17-2/h4-6,8,10H,3,7H2,1-2H3
InChIKeyIZZLRLBPCSLHQF-UHFFFAOYSA-N
XLogP1.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate (CID 14918500) is methyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate is CCOC(=O)CC1C(C=O)=CC=CN1C(=O)OC.
What is the InChIKey of methyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate?
The InChIKey is IZZLRLBPCSLHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-3-18-11(15)7-10-9(8-14)5-4-6-13(10)12(16)17-2/h4-6,8,10H,3,7H2,1-2H3.
What are the key properties of methyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate?
methyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate has a molecular weight of 253.25 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 14918500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).