4-chloro-1-isoquinolin-5-ylbutan-1-one

C13H12ClNO — CID 66047534

IUPAC4-chloro-1-isoquinolin-5-ylbutan-1-one
SMILESO=C(CCCCl)c1cccc2cnccc12
InChIInChI=1S/C13H12ClNO/c14-7-2-5-13(16)12-4-1-3-10-9-15-8-6-11(10)12/h1,3-4,6,8-9H,2,5,7H2
InChIKeyPSJUYSOPOZBHNX-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.44
Rot. Bonds4

About 4-chloro-1-isoquinolin-5-ylbutan-1-one

4-chloro-1-isoquinolin-5-ylbutan-1-one (PubChem CID 66047534) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 4-chloro-1-isoquinolin-5-ylbutan-1-one.

Molecular Properties

Compound Name4-chloro-1-isoquinolin-5-ylbutan-1-one
PubChem CID66047534
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name4-chloro-1-isoquinolin-5-ylbutan-1-one
SMILESO=C(CCCCl)c1cccc2cnccc12
InChIInChI=1S/C13H12ClNO/c14-7-2-5-13(16)12-4-1-3-10-9-15-8-6-11(10)12/h1,3-4,6,8-9H,2,5,7H2
InChIKeyPSJUYSOPOZBHNX-UHFFFAOYSA-N
XLogP3.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.44
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-hydroxy-1-isoquinolin-5-ylbutan-1-one
CID 106677466
1-isoquinolin-5-yl-4-methylpentan-1-one
CID 62813326
1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one
CID 116556574
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
1-isoquinolin-5-yl-2-pyridin-2-ylethanone
CID 62812997
3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one
CID 114970896
1-isoquinolin-5-yl-2-methylsulfonylethanone
CID 55119378
2-tert-butylsulfanyl-1-isoquinolin-5-ylethanone
CID 65133357
3-amino-1-isoquinolin-8-ylpropan-1-one
CID 103132952
2-anilino-1-isoquinolin-5-ylethanone
CID 116555474
2-(3,5-dimethylphenyl)-1-isoquinolin-5-ylethanone
CID 62813173
N,N-diethylisoquinoline-5-carboxamide
CID 86202974

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-isoquinolin-5-ylbutan-1-one?
The IUPAC name of 4-chloro-1-isoquinolin-5-ylbutan-1-one (CID 66047534) is 4-chloro-1-isoquinolin-5-ylbutan-1-one.
What is the SMILES notation for 4-chloro-1-isoquinolin-5-ylbutan-1-one?
The canonical SMILES for 4-chloro-1-isoquinolin-5-ylbutan-1-one is O=C(CCCCl)c1cccc2cnccc12.
What is the InChIKey of 4-chloro-1-isoquinolin-5-ylbutan-1-one?
The InChIKey is PSJUYSOPOZBHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c14-7-2-5-13(16)12-4-1-3-10-9-15-8-6-11(10)12/h1,3-4,6,8-9H,2,5,7H2.
What are the key properties of 4-chloro-1-isoquinolin-5-ylbutan-1-one?
4-chloro-1-isoquinolin-5-ylbutan-1-one has a molecular weight of 233.70 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-isoquinolin-5-ylbutan-1-one is sourced from PubChem (CID 66047534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).