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

C16H22ClNO2 — CID 82522396

IUPAC3-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride
SMILESCCCCn1c2c(cc(CCC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C16H22ClNO2/c1-2-3-10-18-14-7-5-4-6-12(14)11-13(16(18)20)8-9-15(17)19/h11H,2-10H2,1H3
InChIKeyFNXJYQOKJVASHC-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.23
Rot. Bonds6

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

3-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride (PubChem CID 82522396) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 3-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride.

Molecular Properties

Compound Name3-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride
PubChem CID82522396
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name3-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride
SMILESCCCCn1c2c(cc(CCC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C16H22ClNO2/c1-2-3-10-18-14-7-5-4-6-12(14)11-13(16(18)20)8-9-15(17)19/h11H,2-10H2,1H3
InChIKeyFNXJYQOKJVASHC-UHFFFAOYSA-N
XLogP3.23
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-ethyl-5,6,7,8-tetrahydroquinolin-2-one
CID 13169244
3-(aminomethyl)-1-pentyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82522932
1-pentyl-3-(propylaminomethyl)-5,6,7,8-tetrahydroquinolin-2-one
CID 82522314
3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one
CID 82522536
3-(1-butan-2-yl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)propanoyl chloride
CID 82522956
3-(1-cyclopentyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)propanoyl chloride
CID 82522847
1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde
CID 89153702
1-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 70696000
2-oxo-1-pentyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbaldehyde
CID 82522950
2-oxo-1-pentyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 82522939
3-acetyl-1-propyl-5,6,7,8-tetrahydroquinolin-2-one
CID 82522519
1-butyl-2-oxo-N-(2-phenylethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 23587792

Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
The IUPAC name of 3-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride (CID 82522396) is 3-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride.
What is the SMILES notation for 3-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
The canonical SMILES for 3-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride is CCCCn1c2c(cc(CCC(=O)Cl)c1=O)CCCC2.
What is the InChIKey of 3-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
The InChIKey is FNXJYQOKJVASHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-3-10-18-14-7-5-4-6-12(14)11-13(16(18)20)8-9-15(17)19/h11H,2-10H2,1H3.
What are the key properties of 3-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
3-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride has a molecular weight of 295.81 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride is sourced from PubChem (CID 82522396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).