6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one

C12H12ClNO3 — CID 171862826

IUPAC6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one
SMILESO=c1cc2cc(C(O)C(O)CCl)ccc2c[nH]1
InChIInChI=1S/C12H12ClNO3/c13-5-10(15)12(17)7-1-2-8-6-14-11(16)4-9(8)3-7/h1-4,6,10,12,15,17H,5H2,(H,14,16)
InChIKeyJSCOOITUTNPBNG-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.16
Rot. Bonds3

About 6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one

6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one (PubChem CID 171862826) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one
PubChem CID171862826
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one
SMILESO=c1cc2cc(C(O)C(O)CCl)ccc2c[nH]1
InChIInChI=1S/C12H12ClNO3/c13-5-10(15)12(17)7-1-2-8-6-14-11(16)4-9(8)3-7/h1-4,6,10,12,15,17H,5H2,(H,14,16)
InChIKeyJSCOOITUTNPBNG-UHFFFAOYSA-N
XLogP1.16
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-hydroxy-2H-isoquinolin-3-one
CID 57268567
5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one
CID 170818894
3-chloro-1-(1-methylindazol-6-yl)propane-1,2-diol
CID 171862236
6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one
CID 171862263
6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one
CID 171862869
1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
CID 171861803
1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol
CID 171863117
7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one
CID 171862818
6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one
CID 171862223
5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 171862293
4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde
CID 171861974
1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone
CID 171862332

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one?
The IUPAC name of 6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one (CID 171862826) is 6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one.
What is the SMILES notation for 6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one?
The canonical SMILES for 6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one is O=c1cc2cc(C(O)C(O)CCl)ccc2c[nH]1.
What is the InChIKey of 6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one?
The InChIKey is JSCOOITUTNPBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c13-5-10(15)12(17)7-1-2-8-6-14-11(16)4-9(8)3-7/h1-4,6,10,12,15,17H,5H2,(H,14,16).
What are the key properties of 6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one?
6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one has a molecular weight of 253.69 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one is sourced from PubChem (CID 171862826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).