(3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

C11H12Cl2N2O — CID 69055626

IUPAC(3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCl.O=C1N[C@H]2CNC[C@@H]2c2cccc(Cl)c21
InChIInChI=1S/C11H11ClN2O.ClH/c12-8-3-1-2-6-7-4-13-5-9(7)14-11(15)10(6)8;/h1-3,7,9,13H,4-5H2,(H,14,15);1H/t7-,9+;/m1./s1
InChIKeyQNXFKNOHBYRJEY-JXLXBRSFSA-N
MW259.14 g/mol
LogP1.56
Rot. Bonds

About (3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

(3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 69055626) has the molecular formula C11H12Cl2N2O and a molecular weight of 259.14 g/mol. Its IUPAC name is (3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
PubChem CID69055626
Molecular FormulaC11H12Cl2N2O
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name(3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCl.O=C1N[C@H]2CNC[C@@H]2c2cccc(Cl)c21
InChIInChI=1S/C11H11ClN2O.ClH/c12-8-3-1-2-6-7-4-13-5-9(7)14-11(15)10(6)8;/h1-3,7,9,13H,4-5H2,(H,14,15);1H/t7-,9+;/m1./s1
InChIKeyQNXFKNOHBYRJEY-JXLXBRSFSA-N
XLogP1.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of (3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (CID 69055626) is (3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for (3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for (3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is Cl.O=C1N[C@H]2CNC[C@@H]2c2cccc(Cl)c21.
What is the InChIKey of (3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is QNXFKNOHBYRJEY-JXLXBRSFSA-N. The full InChI is InChI=1S/C11H11ClN2O.ClH/c12-8-3-1-2-6-7-4-13-5-9(7)14-11(15)10(6)8;/h1-3,7,9,13H,4-5H2,(H,14,15);1H/t7-,9+;/m1./s1.
What are the key properties of (3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
(3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride has a molecular weight of 259.14 g/mol, XLogP of 1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-6-chloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 69055626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).