5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride

C9H11ClN2O — CID 55253303

IUPAC5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride
SMILESCl.Nc1cccc2c1CCNC2=O
InChIInChI=1S/C9H10N2O.ClH/c10-8-3-1-2-7-6(8)4-5-11-9(7)12;/h1-3H,4-5,10H2,(H,11,12);1H
InChIKeyOJFDXKROTLNGGX-UHFFFAOYSA-N
MW198.65 g/mol
LogP0.98
Rot. Bonds

About 5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride

5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride (PubChem CID 55253303) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride
PubChem CID55253303
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride
SMILESCl.Nc1cccc2c1CCNC2=O
InChIInChI=1S/C9H10N2O.ClH/c10-8-3-1-2-7-6(8)4-5-11-9(7)12;/h1-3H,4-5,10H2,(H,11,12);1H
InChIKeyOJFDXKROTLNGGX-UHFFFAOYSA-N
XLogP0.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride?
The IUPAC name of 5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride (CID 55253303) is 5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride?
The canonical SMILES for 5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride is Cl.Nc1cccc2c1CCNC2=O.
What is the InChIKey of 5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride?
The InChIKey is OJFDXKROTLNGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O.ClH/c10-8-3-1-2-7-6(8)4-5-11-9(7)12;/h1-3H,4-5,10H2,(H,11,12);1H.
What are the key properties of 5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride?
5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride has a molecular weight of 198.65 g/mol, XLogP of 0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 55253303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).