(2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one

C12H13Cl2NO2 — CID 167839462

IUPAC(2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1CCc2ccc(Cl)c(Cl)c2C1
InChIInChI=1S/C12H13Cl2NO2/c1-7(16)12(17)15-5-4-8-2-3-10(13)11(14)9(8)6-15/h2-3,7,16H,4-6H2,1H3/t7-/m1/s1
InChIKeyBGXXIITUYNTUHD-SSDOTTSWSA-N
MW274.15 g/mol
LogP2.26
Rot. Bonds1

About (2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one

(2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one (PubChem CID 167839462) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is (2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one
PubChem CID167839462
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name(2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1CCc2ccc(Cl)c(Cl)c2C1
InChIInChI=1S/C12H13Cl2NO2/c1-7(16)12(17)15-5-4-8-2-3-10(13)11(14)9(8)6-15/h2-3,7,16H,4-6H2,1H3/t7-/m1/s1
InChIKeyBGXXIITUYNTUHD-SSDOTTSWSA-N
XLogP2.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one with MolForge

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Related Compounds

1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 167916696
3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119768733
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170414
1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 23336577
1-(8-chloro-9-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 70563406
(2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one
CID 119813567
2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119813552
(2R)-2-hydroxy-1-(3-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 95212543
3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
CID 122065637
1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 58757109
(2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one
CID 139930439
3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
CID 166295968

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one (CID 167839462) is (2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one is C[C@@H](O)C(=O)N1CCc2ccc(Cl)c(Cl)c2C1.
What is the InChIKey of (2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one?
The InChIKey is BGXXIITUYNTUHD-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-7(16)12(17)15-5-4-8-2-3-10(13)11(14)9(8)6-15/h2-3,7,16H,4-6H2,1H3/t7-/m1/s1.
What are the key properties of (2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one?
(2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one has a molecular weight of 274.15 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one is sourced from PubChem (CID 167839462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).