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

C16H22ClNO2 — CID 82522265

IUPAC2-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride
SMILESCC(C)CCn1c2c(cc(CC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C16H22ClNO2/c1-11(2)7-8-18-14-6-4-3-5-12(14)9-13(16(18)20)10-15(17)19/h9,11H,3-8,10H2,1-2H3
InChIKeyPZAHLRJDQCYWKB-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.08
Rot. Bonds5

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

2-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride (PubChem CID 82522265) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride.

Molecular Properties

Compound Name2-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride
PubChem CID82522265
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride
SMILESCC(C)CCn1c2c(cc(CC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C16H22ClNO2/c1-11(2)7-8-18-14-6-4-3-5-12(14)9-13(16(18)20)10-15(17)19/h9,11H,3-8,10H2,1-2H3
InChIKeyPZAHLRJDQCYWKB-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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 2-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride?
The IUPAC name of 2-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride (CID 82522265) is 2-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride.
What is the SMILES notation for 2-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride?
The canonical SMILES for 2-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride is CC(C)CCn1c2c(cc(CC(=O)Cl)c1=O)CCCC2.
What is the InChIKey of 2-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride?
The InChIKey is PZAHLRJDQCYWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11(2)7-8-18-14-6-4-3-5-12(14)9-13(16(18)20)10-15(17)19/h9,11H,3-8,10H2,1-2H3.
What are the key properties of 2-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride?
2-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride has a molecular weight of 295.81 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride is sourced from PubChem (CID 82522265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).