methyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate

C11H14ClNO4 — CID 178166126

IUPACmethyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate
SMILESCCOCCn1cc(C(=O)OC)cc(Cl)c1=O
InChIInChI=1S/C11H14ClNO4/c1-3-17-5-4-13-7-8(11(15)16-2)6-9(12)10(13)14/h6-7H,3-5H2,1-2H3
InChIKeyXFWNVVFMVRCHIH-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.32
Rot. Bonds5

About methyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate

methyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate (PubChem CID 178166126) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is methyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate
PubChem CID178166126
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Namemethyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate
SMILESCCOCCn1cc(C(=O)OC)cc(Cl)c1=O
InChIInChI=1S/C11H14ClNO4/c1-3-17-5-4-13-7-8(11(15)16-2)6-9(12)10(13)14/h6-7H,3-5H2,1-2H3
InChIKeyXFWNVVFMVRCHIH-UHFFFAOYSA-N
XLogP1.32
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate (CID 178166126) is methyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate is CCOCCn1cc(C(=O)OC)cc(Cl)c1=O.
What is the InChIKey of methyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate?
The InChIKey is XFWNVVFMVRCHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-3-17-5-4-13-7-8(11(15)16-2)6-9(12)10(13)14/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate?
methyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate has a molecular weight of 259.69 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 178166126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).