dimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate

C12H17NO4 — CID 73185729

IUPACdimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)NCCC(C)=CC1
InChIInChI=1S/C12H17NO4/c1-8-4-5-9(11(14)16-2)10(12(15)17-3)13-7-6-8/h4,13H,5-7H2,1-3H3
InChIKeyUOAIRSBAIWUWHN-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.92
Rot. Bonds2

About dimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate

dimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate (PubChem CID 73185729) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is dimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate
PubChem CID73185729
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namedimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)NCCC(C)=CC1
InChIInChI=1S/C12H17NO4/c1-8-4-5-9(11(14)16-2)10(12(15)17-3)13-7-6-8/h4,13H,5-7H2,1-3H3
InChIKeyUOAIRSBAIWUWHN-UHFFFAOYSA-N
XLogP0.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate?
The IUPAC name of dimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate (CID 73185729) is dimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate.
What is the SMILES notation for dimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate?
The canonical SMILES for dimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate is COC(=O)C1=C(C(=O)OC)NCCC(C)=CC1.
What is the InChIKey of dimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate?
The InChIKey is UOAIRSBAIWUWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8-4-5-9(11(14)16-2)10(12(15)17-3)13-7-6-8/h4,13H,5-7H2,1-3H3.
What are the key properties of dimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate?
dimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate has a molecular weight of 239.27 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-methyl-1,2,3,6-tetrahydroazocine-7,8-dicarboxylate is sourced from PubChem (CID 73185729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).