butyl 2-oxo-1H-quinoline-4-carboxylate

C14H15NO3 — CID 660495

IUPACbutyl 2-oxo-1H-quinoline-4-carboxylate
SMILESCCCCOC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C14H15NO3/c1-2-3-8-18-14(17)11-9-13(16)15-12-7-5-4-6-10(11)12/h4-7,9H,2-3,8H2,1H3,(H,15,16)
InChIKeyVOTJGWSQELUWHD-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.48
Rot. Bonds4

About butyl 2-oxo-1H-quinoline-4-carboxylate

butyl 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 660495) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is butyl 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-oxo-1H-quinoline-4-carboxylate
PubChem CID660495
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namebutyl 2-oxo-1H-quinoline-4-carboxylate
SMILESCCCCOC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C14H15NO3/c1-2-3-8-18-14(17)11-9-13(16)15-12-7-5-4-6-10(11)12/h4-7,9H,2-3,8H2,1H3,(H,15,16)
InChIKeyVOTJGWSQELUWHD-UHFFFAOYSA-N
XLogP2.48
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.48
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 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of butyl 2-oxo-1H-quinoline-4-carboxylate (CID 660495) is butyl 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for butyl 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for butyl 2-oxo-1H-quinoline-4-carboxylate is CCCCOC(=O)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of butyl 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is VOTJGWSQELUWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-3-8-18-14(17)11-9-13(16)15-12-7-5-4-6-10(11)12/h4-7,9H,2-3,8H2,1H3,(H,15,16).
What are the key properties of butyl 2-oxo-1H-quinoline-4-carboxylate?
butyl 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 660495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).