butyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate

C16H19NO3 — CID 11587151

IUPACbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCOC(=O)c1c[nH]c2ccc(CC)cc2c1=O
InChIInChI=1S/C16H19NO3/c1-3-5-8-20-16(19)13-10-17-14-7-6-11(4-2)9-12(14)15(13)18/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyCJTBJWFADVNZQZ-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.05
Rot. Bonds5

About butyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate

butyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 11587151) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is butyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID11587151
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namebutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCOC(=O)c1c[nH]c2ccc(CC)cc2c1=O
InChIInChI=1S/C16H19NO3/c1-3-5-8-20-16(19)13-10-17-14-7-6-11(4-2)9-12(14)15(13)18/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyCJTBJWFADVNZQZ-UHFFFAOYSA-N
XLogP3.05
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 butyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of butyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate (CID 11587151) is butyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for butyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for butyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate is CCCCOC(=O)c1c[nH]c2ccc(CC)cc2c1=O.
What is the InChIKey of butyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is CJTBJWFADVNZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-5-8-20-16(19)13-10-17-14-7-6-11(4-2)9-12(14)15(13)18/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18).
What are the key properties of butyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
butyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 11587151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).