3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride

C16H22ClNO2 — CID 82522324

IUPAC3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride
SMILESCCC(C)n1c2c(cc(CCC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C16H22ClNO2/c1-3-11(2)18-14-7-5-4-6-12(14)10-13(16(18)20)8-9-15(17)19/h10-11H,3-9H2,1-2H3
InChIKeyFLLFIJYZKNHXRD-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.40
Rot. Bonds5

About 3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride

3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride (PubChem CID 82522324) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride.

Molecular Properties

Compound Name3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride
PubChem CID82522324
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride
SMILESCCC(C)n1c2c(cc(CCC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C16H22ClNO2/c1-3-11(2)18-14-7-5-4-6-12(14)10-13(16(18)20)8-9-15(17)19/h10-11H,3-9H2,1-2H3
InChIKeyFLLFIJYZKNHXRD-UHFFFAOYSA-N
XLogP3.40
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
The IUPAC name of 3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride (CID 82522324) is 3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride.
What is the SMILES notation for 3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
The canonical SMILES for 3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride is CCC(C)n1c2c(cc(CCC(=O)Cl)c1=O)CCCC2.
What is the InChIKey of 3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
The InChIKey is FLLFIJYZKNHXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-3-11(2)18-14-7-5-4-6-12(14)10-13(16(18)20)8-9-15(17)19/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride has a molecular weight of 295.81 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butan-2-yl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride is sourced from PubChem (CID 82522324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).