(4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione

C13H15NO3 — CID 10977356

IUPAC(4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione
SMILESCOC1=CC(=O)C(=O)C2=C1NCC/C(C)=C\C2
InChIInChI=1S/C13H15NO3/c1-8-3-4-9-12(14-6-5-8)11(17-2)7-10(15)13(9)16/h3,7,14H,4-6H2,1-2H3/b8-3-
InChIKeyMVQNEHPFORIUSK-BAQGIRSFSA-N
MW233.27 g/mol
LogP1.25
Rot. Bonds1

About (4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione

(4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione (PubChem CID 10977356) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione.

Molecular Properties

Compound Name(4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione
PubChem CID10977356
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione
SMILESCOC1=CC(=O)C(=O)C2=C1NCC/C(C)=C\C2
InChIInChI=1S/C13H15NO3/c1-8-3-4-9-12(14-6-5-8)11(17-2)7-10(15)13(9)16/h3,7,14H,4-6H2,1-2H3/b8-3-
InChIKeyMVQNEHPFORIUSK-BAQGIRSFSA-N
XLogP1.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione?
The IUPAC name of (4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione (CID 10977356) is (4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione.
What is the SMILES notation for (4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione?
The canonical SMILES for (4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione is COC1=CC(=O)C(=O)C2=C1NCC/C(C)=C\C2.
What is the InChIKey of (4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione?
The InChIKey is MVQNEHPFORIUSK-BAQGIRSFSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-3-4-9-12(14-6-5-8)11(17-2)7-10(15)13(9)16/h3,7,14H,4-6H2,1-2H3/b8-3-.
What are the key properties of (4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione?
(4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione has a molecular weight of 233.27 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-10-methoxy-4-methyl-1,2,3,6-tetrahydro-1-benzazocine-7,8-dione is sourced from PubChem (CID 10977356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).