4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one

C13H16ClNO — CID 79745424

IUPAC4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one
SMILESO=C(CCCCl)C1CCCc2cccnc21
InChIInChI=1S/C13H16ClNO/c14-8-2-7-12(16)11-6-1-4-10-5-3-9-15-13(10)11/h3,5,9,11H,1-2,4,6-8H2
InChIKeyMUEDATNSYJGUOC-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.09
Rot. Bonds4

About 4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one

4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one (PubChem CID 79745424) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one
PubChem CID79745424
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one
SMILESO=C(CCCCl)C1CCCc2cccnc21
InChIInChI=1S/C13H16ClNO/c14-8-2-7-12(16)11-6-1-4-10-5-3-9-15-13(10)11/h3,5,9,11H,1-2,4,6-8H2
InChIKeyMUEDATNSYJGUOC-UHFFFAOYSA-N
XLogP3.09
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one
CID 116555632
3-cyclohexyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 115782065
3-methoxy-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 79745653
1-(5,6,7,8-tetrahydroquinolin-8-yl)-4-thiophen-2-ylbutan-1-one
CID 105114181
2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 115782115
2-pyridin-4-yl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79746027
2-oxo-2-(5,6,7,8-tetrahydroquinolin-8-yl)acetic acid
CID 130855424
2-cyclohexylsulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79745816
1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone
CID 105114234
3-(3-aminophenyl)-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 116603381
(2-chlorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 79746265
(2-methyl-3-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 105114230

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one (CID 79745424) is 4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one is O=C(CCCCl)C1CCCc2cccnc21.
What is the InChIKey of 4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one?
The InChIKey is MUEDATNSYJGUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c14-8-2-7-12(16)11-6-1-4-10-5-3-9-15-13(10)11/h3,5,9,11H,1-2,4,6-8H2.
What are the key properties of 4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one?
4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one has a molecular weight of 237.73 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one is sourced from PubChem (CID 79745424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).