7,7-dimethyl-4H-azocine

C9H13N — CID 123944189

IUPAC7,7-dimethyl-4H-azocine
SMILESCC1(C)C=CCC=C/N=C\1
InChIInChI=1S/C9H13N/c1-9(2)6-4-3-5-7-10-8-9/h4-8H,3H2,1-2H3/b6-4?,7-5?,10-8-
InChIKeyNCTINICUJVYLSM-UVKRLPJGSA-N
MW135.21 g/mol
LogP2.56
Rot. Bonds

About 7,7-dimethyl-4H-azocine

7,7-dimethyl-4H-azocine (PubChem CID 123944189) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 7,7-dimethyl-4H-azocine.

Molecular Properties

Compound Name7,7-dimethyl-4H-azocine
PubChem CID123944189
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name7,7-dimethyl-4H-azocine
SMILESCC1(C)C=CCC=C/N=C\1
InChIInChI=1S/C9H13N/c1-9(2)6-4-3-5-7-10-8-9/h4-8H,3H2,1-2H3/b6-4?,7-5?,10-8-
InChIKeyNCTINICUJVYLSM-UVKRLPJGSA-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

Computed Properties (RDKit)

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

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Related Compounds

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N-[(Z)-3,3-dimethylbut-1-enyl]-2,2-dimethylpropan-1-imine
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3,3,5-Trimethylazepine
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3,3-Dimethylazepine
CID 69925035
(Z)-N-ethenylpent-3-en-1-imine
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(2E,4Z)-N-ethenyl-2-prop-1-en-2-ylhexa-2,4-dien-1-imine
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(4Z,7Z)-3,6,6-trimethyl-3H-azocine
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CID 89312021

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4H-azocine?
The IUPAC name of 7,7-dimethyl-4H-azocine (CID 123944189) is 7,7-dimethyl-4H-azocine.
What is the SMILES notation for 7,7-dimethyl-4H-azocine?
The canonical SMILES for 7,7-dimethyl-4H-azocine is CC1(C)C=CCC=C/N=C\1.
What is the InChIKey of 7,7-dimethyl-4H-azocine?
The InChIKey is NCTINICUJVYLSM-UVKRLPJGSA-N. The full InChI is InChI=1S/C9H13N/c1-9(2)6-4-3-5-7-10-8-9/h4-8H,3H2,1-2H3/b6-4?,7-5?,10-8-.
What are the key properties of 7,7-dimethyl-4H-azocine?
7,7-dimethyl-4H-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 7,7-dimethyl-4H-azocine is sourced from PubChem (CID 123944189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).