(6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid

C9H11NO2 — CID 138718091

IUPAC(6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid
SMILESCC1C=CC/C(C(=O)O)=C\C=N/1
InChIInChI=1S/C9H11NO2/c1-7-3-2-4-8(9(11)12)5-6-10-7/h2-3,5-7H,4H2,1H3,(H,11,12)/b3-2?,8-5+,10-6-
InChIKeyDCMGFEKGBSJACV-HPHIYHEMSA-N
MW165.19 g/mol
LogP1.42
Rot. Bonds1

About (6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid

(6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid (PubChem CID 138718091) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid.

Molecular Properties

Compound Name(6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid
PubChem CID138718091
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid
SMILESCC1C=CC/C(C(=O)O)=C\C=N/1
InChIInChI=1S/C9H11NO2/c1-7-3-2-4-8(9(11)12)5-6-10-7/h2-3,5-7H,4H2,1H3,(H,11,12)/b3-2?,8-5+,10-6-
InChIKeyDCMGFEKGBSJACV-HPHIYHEMSA-N
XLogP1.42
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid?
The IUPAC name of (6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid (CID 138718091) is (6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid.
What is the SMILES notation for (6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid?
The canonical SMILES for (6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid is CC1C=CC/C(C(=O)O)=C\C=N/1.
What is the InChIKey of (6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid?
The InChIKey is DCMGFEKGBSJACV-HPHIYHEMSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7-3-2-4-8(9(11)12)5-6-10-7/h2-3,5-7H,4H2,1H3,(H,11,12)/b3-2?,8-5+,10-6-.
What are the key properties of (6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid?
(6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid has a molecular weight of 165.19 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-methyl-2,5-dihydroazocine-6-carboxylic acid is sourced from PubChem (CID 138718091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).