ethyl 4H-pyridine-1-carboxylate

C8H11NO2 — CID 643367

IUPACethyl 4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CCC=C1
InChIInChI=1S/C8H11NO2/c1-2-11-8(10)9-6-4-3-5-7-9/h4-7H,2-3H2,1H3
InChIKeyMGZYGKLZFQSIQQ-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.88
Rot. Bonds1

About ethyl 4H-pyridine-1-carboxylate

ethyl 4H-pyridine-1-carboxylate (PubChem CID 643367) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is ethyl 4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4H-pyridine-1-carboxylate
PubChem CID643367
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Nameethyl 4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CCC=C1
InChIInChI=1S/C8H11NO2/c1-2-11-8(10)9-6-4-3-5-7-9/h4-7H,2-3H2,1H3
InChIKeyMGZYGKLZFQSIQQ-UHFFFAOYSA-N
XLogP1.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4H-pyridine-1-carboxylate (CID 643367) is ethyl 4H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4H-pyridine-1-carboxylate is CCOC(=O)N1C=CCC=C1.
What is the InChIKey of ethyl 4H-pyridine-1-carboxylate?
The InChIKey is MGZYGKLZFQSIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-2-11-8(10)9-6-4-3-5-7-9/h4-7H,2-3H2,1H3.
What are the key properties of ethyl 4H-pyridine-1-carboxylate?
ethyl 4H-pyridine-1-carboxylate has a molecular weight of 153.18 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4H-pyridine-1-carboxylate is sourced from PubChem (CID 643367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).