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

C17H24ClNO2 — CID 82522264

IUPAC3-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]propanoyl chloride
SMILESCC(C)CCn1c2c(cc(CCC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C17H24ClNO2/c1-12(2)9-10-19-15-6-4-3-5-13(15)11-14(17(19)21)7-8-16(18)20/h11-12H,3-10H2,1-2H3
InChIKeyAIVOXRWMWWSIAN-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.47
Rot. Bonds6

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

3-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]propanoyl chloride (PubChem CID 82522264) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 3-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]propanoyl chloride.

Molecular Properties

Compound Name3-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]propanoyl chloride
PubChem CID82522264
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name3-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]propanoyl chloride
SMILESCC(C)CCn1c2c(cc(CCC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C17H24ClNO2/c1-12(2)9-10-19-15-6-4-3-5-13(15)11-14(17(19)21)7-8-16(18)20/h11-12H,3-10H2,1-2H3
InChIKeyAIVOXRWMWWSIAN-UHFFFAOYSA-N
XLogP3.47
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.47
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-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]propanoyl chloride?
The IUPAC name of 3-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]propanoyl chloride (CID 82522264) is 3-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]propanoyl chloride.
What is the SMILES notation for 3-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]propanoyl chloride?
The canonical SMILES for 3-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]propanoyl chloride is CC(C)CCn1c2c(cc(CCC(=O)Cl)c1=O)CCCC2.
What is the InChIKey of 3-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]propanoyl chloride?
The InChIKey is AIVOXRWMWWSIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-12(2)9-10-19-15-6-4-3-5-13(15)11-14(17(19)21)7-8-16(18)20/h11-12H,3-10H2,1-2H3.
What are the key properties of 3-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]propanoyl chloride?
3-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]propanoyl chloride has a molecular weight of 309.84 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]propanoyl chloride is sourced from PubChem (CID 82522264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).