(3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one

C12H13ClN2O — CID 89164914

IUPAC(3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESCN1C(=O)c2ccccc2[C@H]2CN(Cl)C[C@@H]21
InChIInChI=1S/C12H13ClN2O/c1-14-11-7-15(13)6-10(11)8-4-2-3-5-9(8)12(14)16/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyANXPBTJFZYHFJE-MNOVXSKESA-N
MW236.70 g/mol
LogP1.69
Rot. Bonds

About (3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one

(3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one (PubChem CID 89164914) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is (3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name(3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
PubChem CID89164914
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name(3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESCN1C(=O)c2ccccc2[C@H]2CN(Cl)C[C@@H]21
InChIInChI=1S/C12H13ClN2O/c1-14-11-7-15(13)6-10(11)8-4-2-3-5-9(8)12(14)16/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyANXPBTJFZYHFJE-MNOVXSKESA-N
XLogP1.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
The IUPAC name of (3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one (CID 89164914) is (3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one.
What is the SMILES notation for (3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
The canonical SMILES for (3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one is CN1C(=O)c2ccccc2[C@H]2CN(Cl)C[C@@H]21.
What is the InChIKey of (3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
The InChIKey is ANXPBTJFZYHFJE-MNOVXSKESA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-14-11-7-15(13)6-10(11)8-4-2-3-5-9(8)12(14)16/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1.
What are the key properties of (3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
(3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one has a molecular weight of 236.70 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one is sourced from PubChem (CID 89164914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).