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

C14H15NO3 — CID 11630136

IUPACbutyl 4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCOC(=O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C14H15NO3/c1-2-3-8-18-14(17)11-9-15-12-7-5-4-6-10(12)13(11)16/h4-7,9H,2-3,8H2,1H3,(H,15,16)
InChIKeyLKWHYYPRQAIKDW-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.48
Rot. Bonds4

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

butyl 4-oxo-1H-quinoline-3-carboxylate (PubChem CID 11630136) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is butyl 4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-oxo-1H-quinoline-3-carboxylate
PubChem CID11630136
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namebutyl 4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCOC(=O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C14H15NO3/c1-2-3-8-18-14(17)11-9-15-12-7-5-4-6-10(12)13(11)16/h4-7,9H,2-3,8H2,1H3,(H,15,16)
InChIKeyLKWHYYPRQAIKDW-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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Related Compounds

ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate
CID 154101984
dibutyl benzene-1,2-dicarboxylate
CID 69108201
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
3-(18F)fluoropropyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
CID 25235216
N-ethyl-4-oxo-1H-quinoline-3-carbohydrazide
CID 121014787
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate
CID 141212218
butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate
CID 166812528
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391

Frequently Asked Questions

What is the IUPAC name of butyl 4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of butyl 4-oxo-1H-quinoline-3-carboxylate (CID 11630136) is butyl 4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for butyl 4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for butyl 4-oxo-1H-quinoline-3-carboxylate is CCCCOC(=O)c1c[nH]c2ccccc2c1=O.
What is the InChIKey of butyl 4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is LKWHYYPRQAIKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-3-8-18-14(17)11-9-15-12-7-5-4-6-10(12)13(11)16/h4-7,9H,2-3,8H2,1H3,(H,15,16).
What are the key properties of butyl 4-oxo-1H-quinoline-3-carboxylate?
butyl 4-oxo-1H-quinoline-3-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 4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 11630136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).