(8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one

C15H18N2O2 — CID 153279274

IUPAC(8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one
SMILES[C-]#[N+]C1=C[C@]2(C)CN(C(C)=O)CC=C2C(C)(C)C1=O
InChIInChI=1S/C15H18N2O2/c1-10(18)17-7-6-12-14(2,3)13(19)11(16-5)8-15(12,4)9-17/h6,8H,7,9H2,1-4H3/t15-/m1/s1
InChIKeyIMWLWTIYQQIDOE-OAHLLOKOSA-N
MW258.32 g/mol
LogP2.19
Rot. Bonds

About (8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one

(8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one (PubChem CID 153279274) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one.

Molecular Properties

Compound Name(8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one
PubChem CID153279274
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one
SMILES[C-]#[N+]C1=C[C@]2(C)CN(C(C)=O)CC=C2C(C)(C)C1=O
InChIInChI=1S/C15H18N2O2/c1-10(18)17-7-6-12-14(2,3)13(19)11(16-5)8-15(12,4)9-17/h6,8H,7,9H2,1-4H3/t15-/m1/s1
InChIKeyIMWLWTIYQQIDOE-OAHLLOKOSA-N
XLogP2.19
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one?
The IUPAC name of (8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one (CID 153279274) is (8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one.
What is the SMILES notation for (8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one?
The canonical SMILES for (8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one is [C-]#[N+]C1=C[C@]2(C)CN(C(C)=O)CC=C2C(C)(C)C1=O.
What is the InChIKey of (8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one?
The InChIKey is IMWLWTIYQQIDOE-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10(18)17-7-6-12-14(2,3)13(19)11(16-5)8-15(12,4)9-17/h6,8H,7,9H2,1-4H3/t15-/m1/s1.
What are the key properties of (8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one?
(8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one has a molecular weight of 258.32 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one is sourced from PubChem (CID 153279274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).