(3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one

C12H11Cl3N2O — CID 89164895

IUPAC(3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESCN1C(=O)c2c(ccc(Cl)c2Cl)[C@H]2CN(Cl)C[C@@H]21
InChIInChI=1S/C12H11Cl3N2O/c1-16-9-5-17(15)4-7(9)6-2-3-8(13)11(14)10(6)12(16)18/h2-3,7,9H,4-5H2,1H3/t7-,9+/m1/s1
InChIKeyWXZFNHXACPJLSO-APPZFPTMSA-N
MW305.59 g/mol
LogP3.00
Rot. Bonds

About (3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one

(3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one (PubChem CID 89164895) has the molecular formula C12H11Cl3N2O and a molecular weight of 305.59 g/mol. Its IUPAC name is (3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name(3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
PubChem CID89164895
Molecular FormulaC12H11Cl3N2O
Molecular Weight305.59 g/mol
Exact Mass303.99
IUPAC Name(3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESCN1C(=O)c2c(ccc(Cl)c2Cl)[C@H]2CN(Cl)C[C@@H]21
InChIInChI=1S/C12H11Cl3N2O/c1-16-9-5-17(15)4-7(9)6-2-3-8(13)11(14)10(6)12(16)18/h2-3,7,9H,4-5H2,1H3/t7-,9+/m1/s1
InChIKeyWXZFNHXACPJLSO-APPZFPTMSA-N
XLogP3.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.59
LogP ≤ 53.00
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)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
The IUPAC name of (3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one (CID 89164895) is (3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one.
What is the SMILES notation for (3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
The canonical SMILES for (3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one is CN1C(=O)c2c(ccc(Cl)c2Cl)[C@H]2CN(Cl)C[C@@H]21.
What is the InChIKey of (3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
The InChIKey is WXZFNHXACPJLSO-APPZFPTMSA-N. The full InChI is InChI=1S/C12H11Cl3N2O/c1-16-9-5-17(15)4-7(9)6-2-3-8(13)11(14)10(6)12(16)18/h2-3,7,9H,4-5H2,1H3/t7-,9+/m1/s1.
What are the key properties of (3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
(3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one has a molecular weight of 305.59 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one is sourced from PubChem (CID 89164895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).