pentyl 4-oxo-3H-pyridine-5-carboxylate

C11H15NO3 — CID 70374280

IUPACpentyl 4-oxo-3H-pyridine-5-carboxylate
SMILESCCCCCOC(=O)C1=CN=CCC1=O
InChIInChI=1S/C11H15NO3/c1-2-3-4-7-15-11(14)9-8-12-6-5-10(9)13/h6,8H,2-5,7H2,1H3
InChIKeyDCYPLYACINKJCH-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.65
Rot. Bonds5

About pentyl 4-oxo-3H-pyridine-5-carboxylate

pentyl 4-oxo-3H-pyridine-5-carboxylate (PubChem CID 70374280) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is pentyl 4-oxo-3H-pyridine-5-carboxylate.

Molecular Properties

Compound Namepentyl 4-oxo-3H-pyridine-5-carboxylate
PubChem CID70374280
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Namepentyl 4-oxo-3H-pyridine-5-carboxylate
SMILESCCCCCOC(=O)C1=CN=CCC1=O
InChIInChI=1S/C11H15NO3/c1-2-3-4-7-15-11(14)9-8-12-6-5-10(9)13/h6,8H,2-5,7H2,1H3
InChIKeyDCYPLYACINKJCH-UHFFFAOYSA-N
XLogP1.65
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3,5-Bis(ethoxycarbonyl)-4-pyridone
CID 67483484
ethyl 5-methyl-4-oxo-3H-pyridine-3-carboxylate
CID 78207405
ethyl 4-oxo-3H-pyridine-5-carboxylate
CID 22498653
dimethyl 4-oxo-3H-pyridine-3,5-dicarboxylate
CID 69923507
ethyl 3-methyl-4-oxo-3H-pyridine-5-carboxylate
CID 69927057
ethyl 6-methyl-4-oxo-3H-pyridine-5-carboxylate
CID 69962269
methyl 4-oxo-3H-pyridine-5-carboxylate;hydrochloride
CID 70478896
Ethyl 5-oxo-3,4-dihydroazepine-6-carboxylate
CID 123308222
Tert-butyl 3,4-dihydropyridine-5-carboxylate
CID 141106106
Methyl 3,4-dihydropyridine-5-carboxylate
CID 141382984
Butyl 3,4-dihydropyridine-5-carboxylate
CID 158993568
Ethyl 3,4-dihydropyridine-5-carboxylate
CID 159338711

Frequently Asked Questions

What is the IUPAC name of pentyl 4-oxo-3H-pyridine-5-carboxylate?
The IUPAC name of pentyl 4-oxo-3H-pyridine-5-carboxylate (CID 70374280) is pentyl 4-oxo-3H-pyridine-5-carboxylate.
What is the SMILES notation for pentyl 4-oxo-3H-pyridine-5-carboxylate?
The canonical SMILES for pentyl 4-oxo-3H-pyridine-5-carboxylate is CCCCCOC(=O)C1=CN=CCC1=O.
What is the InChIKey of pentyl 4-oxo-3H-pyridine-5-carboxylate?
The InChIKey is DCYPLYACINKJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-2-3-4-7-15-11(14)9-8-12-6-5-10(9)13/h6,8H,2-5,7H2,1H3.
What are the key properties of pentyl 4-oxo-3H-pyridine-5-carboxylate?
pentyl 4-oxo-3H-pyridine-5-carboxylate has a molecular weight of 209.25 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-oxo-3H-pyridine-5-carboxylate is sourced from PubChem (CID 70374280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).