8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one

C12H15ClN2O2 — CID 168640185

IUPAC8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1Cc2cccc(NCC(O)CCl)c2CN1
InChIInChI=1S/C12H15ClN2O2/c13-5-9(16)6-14-11-3-1-2-8-4-12(17)15-7-10(8)11/h1-3,9,14,16H,4-7H2,(H,15,17)
InChIKeyHCRMKLWPFPXFCL-UHFFFAOYSA-N
MW254.72 g/mol
LogP0.87
Rot. Bonds4

About 8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one

8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 168640185) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID168640185
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1Cc2cccc(NCC(O)CCl)c2CN1
InChIInChI=1S/C12H15ClN2O2/c13-5-9(16)6-14-11-3-1-2-8-4-12(17)15-7-10(8)11/h1-3,9,14,16H,4-7H2,(H,15,17)
InChIKeyHCRMKLWPFPXFCL-UHFFFAOYSA-N
XLogP0.87
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-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

5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one
CID 168594667
8-[(3-chloro-2-hydroxypropyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 168637313
7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one
CID 168637149
8-amino-2,4-dihydro-1H-isoquinolin-3-one
CID 124925857
1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
CID 3142375
2-[(3-chloro-2-hydroxypropyl)amino]-N-methylbenzamide
CID 168640662
4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one
CID 168639767
5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one
CID 168638940
dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate
CID 168567484
3-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-5-methylimidazolidine-2,4-dione
CID 168637844
1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol
CID 168636860
3-(2,3-dihydro-1H-inden-4-ylamino)propane-1,2-diol
CID 168593617

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one (CID 168640185) is 8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one is O=C1Cc2cccc(NCC(O)CCl)c2CN1.
What is the InChIKey of 8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is HCRMKLWPFPXFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-5-9(16)6-14-11-3-1-2-8-4-12(17)15-7-10(8)11/h1-3,9,14,16H,4-7H2,(H,15,17).
What are the key properties of 8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one?
8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 254.72 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 168640185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).