6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one

C13H12ClNO — CID 170499890

IUPAC6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one
SMILESO=c1cc2cc(C=CCCCl)ccc2c[nH]1
InChIInChI=1S/C13H12ClNO/c14-6-2-1-3-10-4-5-11-9-15-13(16)8-12(11)7-10/h1,3-5,7-9H,2,6H2,(H,15,16)
InChIKeyLKLCSIQXXCKZJO-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.17
Rot. Bonds3

About 6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one

6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one (PubChem CID 170499890) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one
PubChem CID170499890
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one
SMILESO=c1cc2cc(C=CCCCl)ccc2c[nH]1
InChIInChI=1S/C13H12ClNO/c14-6-2-1-3-10-4-5-11-9-15-13(16)8-12(11)7-10/h1,3-5,7-9H,2,6H2,(H,15,16)
InChIKeyLKLCSIQXXCKZJO-UHFFFAOYSA-N
XLogP3.17
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(4-hydroxybut-1-enyl)-2H-isoquinolin-3-one
CID 170477313
N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide
CID 169466218
S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate
CID 169457974
1-bromo-4-[(E)-4-chlorobut-1-enyl]benzene
CID 82085965
6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one
CID 170499340
6-hydroxy-2H-isoquinolin-3-one
CID 57268567
5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one
CID 170499793
4-(4-chlorobut-1-enyl)-2-hydroxybenzaldehyde
CID 170498999
2-chloro-4-(4-chlorobut-1-enyl)-1-methylbenzene
CID 170498696
N-(3-oxo-2H-isoquinolin-6-yl)formamide
CID 168653620
5-(4-chlorobut-1-enyl)-2-hydroxybenzamide
CID 170499566
N-[4-(4-chlorobut-1-enyl)phenyl]acetamide
CID 170499596

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one?
The IUPAC name of 6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one (CID 170499890) is 6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one.
What is the SMILES notation for 6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one?
The canonical SMILES for 6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one is O=c1cc2cc(C=CCCCl)ccc2c[nH]1.
What is the InChIKey of 6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one?
The InChIKey is LKLCSIQXXCKZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c14-6-2-1-3-10-4-5-11-9-15-13(16)8-12(11)7-10/h1,3-5,7-9H,2,6H2,(H,15,16).
What are the key properties of 6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one?
6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one has a molecular weight of 233.70 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one is sourced from PubChem (CID 170499890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).