(7E)-4,4-dimethyl-3H-azocine

C9H13N — CID 123263128

IUPAC(7E)-4,4-dimethyl-3H-azocine
SMILESCC1(C)C=C/C=C\N=C/C1
InChIInChI=1S/C9H13N/c1-9(2)5-3-4-7-10-8-6-9/h3-5,7-8H,6H2,1-2H3/b5-3?,7-4-,10-8-
InChIKeyZJVOSMQDKPPJFL-ZVAVMJLFSA-N
MW135.21 g/mol
LogP2.56
Rot. Bonds

About (7E)-4,4-dimethyl-3H-azocine

(7E)-4,4-dimethyl-3H-azocine (PubChem CID 123263128) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is (7E)-4,4-dimethyl-3H-azocine.

Molecular Properties

Compound Name(7E)-4,4-dimethyl-3H-azocine
PubChem CID123263128
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name(7E)-4,4-dimethyl-3H-azocine
SMILESCC1(C)C=C/C=C\N=C/C1
InChIInChI=1S/C9H13N/c1-9(2)5-3-4-7-10-8-6-9/h3-5,7-8H,6H2,1-2H3/b5-3?,7-4-,10-8-
InChIKeyZJVOSMQDKPPJFL-ZVAVMJLFSA-N
XLogP2.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (7E)-4,4-dimethyl-3H-azocine 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 (7E)-4,4-dimethyl-3H-azocine?
The IUPAC name of (7E)-4,4-dimethyl-3H-azocine (CID 123263128) is (7E)-4,4-dimethyl-3H-azocine.
What is the SMILES notation for (7E)-4,4-dimethyl-3H-azocine?
The canonical SMILES for (7E)-4,4-dimethyl-3H-azocine is CC1(C)C=C/C=C\N=C/C1.
What is the InChIKey of (7E)-4,4-dimethyl-3H-azocine?
The InChIKey is ZJVOSMQDKPPJFL-ZVAVMJLFSA-N. The full InChI is InChI=1S/C9H13N/c1-9(2)5-3-4-7-10-8-6-9/h3-5,7-8H,6H2,1-2H3/b5-3?,7-4-,10-8-.
What are the key properties of (7E)-4,4-dimethyl-3H-azocine?
(7E)-4,4-dimethyl-3H-azocine has a molecular weight of 135.21 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-4,4-dimethyl-3H-azocine is sourced from PubChem (CID 123263128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).