methyl 1-ethyl-4H-pyridine-3-carboxylate

C9H13NO2 — CID 20609771

IUPACmethyl 1-ethyl-4H-pyridine-3-carboxylate
SMILESCCN1C=CCC(C(=O)OC)=C1
InChIInChI=1S/C9H13NO2/c1-3-10-6-4-5-8(7-10)9(11)12-2/h4,6-7H,3,5H2,1-2H3
InChIKeyHAEPYMWCRFBLKV-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.28
Rot. Bonds2

About methyl 1-ethyl-4H-pyridine-3-carboxylate

methyl 1-ethyl-4H-pyridine-3-carboxylate (PubChem CID 20609771) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl 1-ethyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4H-pyridine-3-carboxylate
PubChem CID20609771
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl 1-ethyl-4H-pyridine-3-carboxylate
SMILESCCN1C=CCC(C(=O)OC)=C1
InChIInChI=1S/C9H13NO2/c1-3-10-6-4-5-8(7-10)9(11)12-2/h4,6-7H,3,5H2,1-2H3
InChIKeyHAEPYMWCRFBLKV-UHFFFAOYSA-N
XLogP1.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 1-ethyl-4H-pyridine-3-carboxylate (CID 20609771) is methyl 1-ethyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 1-ethyl-4H-pyridine-3-carboxylate is CCN1C=CCC(C(=O)OC)=C1.
What is the InChIKey of methyl 1-ethyl-4H-pyridine-3-carboxylate?
The InChIKey is HAEPYMWCRFBLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-10-6-4-5-8(7-10)9(11)12-2/h4,6-7H,3,5H2,1-2H3.
What are the key properties of methyl 1-ethyl-4H-pyridine-3-carboxylate?
methyl 1-ethyl-4H-pyridine-3-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 20609771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).