1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride

C15H20ClNO2 — CID 82522266

IUPAC1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride
SMILESCC(C)CCn1c2c(cc(C(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C15H20ClNO2/c1-10(2)7-8-17-13-6-4-3-5-11(13)9-12(14(16)18)15(17)19/h9-10H,3-8H2,1-2H3
InChIKeyYHVWXVMLEUEVDI-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.15
Rot. Bonds4

About 1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride

1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride (PubChem CID 82522266) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride
PubChem CID82522266
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride
SMILESCC(C)CCn1c2c(cc(C(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C15H20ClNO2/c1-10(2)7-8-17-13-6-4-3-5-11(13)9-12(14(16)18)15(17)19/h9-10H,3-8H2,1-2H3
InChIKeyYHVWXVMLEUEVDI-UHFFFAOYSA-N
XLogP3.15
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.15
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 1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride?
The IUPAC name of 1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride (CID 82522266) is 1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride.
What is the SMILES notation for 1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride?
The canonical SMILES for 1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride is CC(C)CCn1c2c(cc(C(=O)Cl)c1=O)CCCC2.
What is the InChIKey of 1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride?
The InChIKey is YHVWXVMLEUEVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10(2)7-8-17-13-6-4-3-5-11(13)9-12(14(16)18)15(17)19/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride?
1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride has a molecular weight of 281.78 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride is sourced from PubChem (CID 82522266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).