4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione

C13H14ClNO2 — CID 139980455

IUPAC4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione
SMILESO=C(CCCl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H14ClNO2/c14-7-5-12(16)13(17)15-8-6-10-3-1-2-4-11(10)9-15/h1-4H,5-9H2
InChIKeyXSRYPHBLDVEWJD-UHFFFAOYSA-N
MW251.71 g/mol
LogP1.77
Rot. Bonds3

About 4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione

4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione (PubChem CID 139980455) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione.

Molecular Properties

Compound Name4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione
PubChem CID139980455
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione
SMILESO=C(CCCl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H14ClNO2/c14-7-5-12(16)13(17)15-8-6-10-3-1-2-4-11(10)9-15/h1-4H,5-9H2
InChIKeyXSRYPHBLDVEWJD-UHFFFAOYSA-N
XLogP1.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108525634
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 58790057
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione?
The IUPAC name of 4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione (CID 139980455) is 4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione.
What is the SMILES notation for 4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione?
The canonical SMILES for 4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione is O=C(CCCl)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione?
The InChIKey is XSRYPHBLDVEWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-7-5-12(16)13(17)15-8-6-10-3-1-2-4-11(10)9-15/h1-4H,5-9H2.
What are the key properties of 4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione?
4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione has a molecular weight of 251.71 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione is sourced from PubChem (CID 139980455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).