5,5-dimethyl-2H-azocine

C9H13N — CID 123361504

IUPAC5,5-dimethyl-2H-azocine
SMILESCC1(C)C=C/C=N\CC=C1
InChIInChI=1S/C9H13N/c1-9(2)5-3-7-10-8-4-6-9/h3-7H,8H2,1-2H3/b5-3?,6-4?,10-7-
InChIKeyIHDWZSNSALNVKX-YXVWUVGPSA-N
MW135.21 g/mol
LogP2.21
Rot. Bonds

About 5,5-dimethyl-2H-azocine

5,5-dimethyl-2H-azocine (PubChem CID 123361504) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 5,5-dimethyl-2H-azocine.

Molecular Properties

Compound Name5,5-dimethyl-2H-azocine
PubChem CID123361504
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name5,5-dimethyl-2H-azocine
SMILESCC1(C)C=C/C=N\CC=C1
InChIInChI=1S/C9H13N/c1-9(2)5-3-7-10-8-4-6-9/h3-7H,8H2,1-2H3/b5-3?,6-4?,10-7-
InChIKeyIHDWZSNSALNVKX-YXVWUVGPSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,5,5-tetramethylazocine
CID 123550534
5,5-dimethylcyclopenta-1,3-diene;ethane
CID 91022603
5,5-dimethylcyclopenta-1,3-diene;ethane
CID 90745193
CID 159015960
CID 159015960
3-methyl-2H-pyridine-3-carbonitrile;hydrochloride
CID 156700989
2-cyclopropyl-4,4-dimethylazepine
CID 170421896
2,2-dimethylpyrrole;ruthenium
CID 174567335
3-N,3-N'-di(propan-2-yl)-2H-pyridine-3,3-diamine
CID 141225360
bis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole
CID 160999980
3-bromo-3-chloro-2H-pyridine
CID 66986332
propan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate
CID 101137422
lithium;2,2-dimethylpyrrole;hydride
CID 174540828

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2H-azocine?
The IUPAC name of 5,5-dimethyl-2H-azocine (CID 123361504) is 5,5-dimethyl-2H-azocine.
What is the SMILES notation for 5,5-dimethyl-2H-azocine?
The canonical SMILES for 5,5-dimethyl-2H-azocine is CC1(C)C=C/C=N\CC=C1.
What is the InChIKey of 5,5-dimethyl-2H-azocine?
The InChIKey is IHDWZSNSALNVKX-YXVWUVGPSA-N. The full InChI is InChI=1S/C9H13N/c1-9(2)5-3-7-10-8-4-6-9/h3-7H,8H2,1-2H3/b5-3?,6-4?,10-7-.
What are the key properties of 5,5-dimethyl-2H-azocine?
5,5-dimethyl-2H-azocine has a molecular weight of 135.21 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2H-azocine is sourced from PubChem (CID 123361504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).