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

C15H20ClNO2 — CID 82522397

IUPAC2-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)acetyl chloride
SMILESCCCCn1c2c(cc(CC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C15H20ClNO2/c1-2-3-8-17-13-7-5-4-6-11(13)9-12(15(17)19)10-14(16)18/h9H,2-8,10H2,1H3
InChIKeyKNLZUROVGYKCOA-UHFFFAOYSA-N
MW281.78 g/mol
LogP2.84
Rot. Bonds5

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

2-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)acetyl chloride (PubChem CID 82522397) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)acetyl chloride.

Molecular Properties

Compound Name2-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)acetyl chloride
PubChem CID82522397
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name2-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)acetyl chloride
SMILESCCCCn1c2c(cc(CC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C15H20ClNO2/c1-2-3-8-17-13-7-5-4-6-11(13)9-12(15(17)19)10-14(16)18/h9H,2-8,10H2,1H3
InChIKeyKNLZUROVGYKCOA-UHFFFAOYSA-N
XLogP2.84
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)acetyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)acetyl chloride?
The IUPAC name of 2-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)acetyl chloride (CID 82522397) is 2-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)acetyl chloride.
What is the SMILES notation for 2-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)acetyl chloride?
The canonical SMILES for 2-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)acetyl chloride is CCCCn1c2c(cc(CC(=O)Cl)c1=O)CCCC2.
What is the InChIKey of 2-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)acetyl chloride?
The InChIKey is KNLZUROVGYKCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-2-3-8-17-13-7-5-4-6-11(13)9-12(15(17)19)10-14(16)18/h9H,2-8,10H2,1H3.
What are the key properties of 2-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)acetyl chloride?
2-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)acetyl chloride has a molecular weight of 281.78 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)acetyl chloride is sourced from PubChem (CID 82522397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).