3,3-dimethyl-4H-azepin-7-imine

C8H12N2 — CID 91002453

IUPAC3,3-dimethyl-4H-azepin-7-imine
SMILES[H]/N=C1\C=CCC(C)(C)C=N1
InChIInChI=1S/C8H12N2/c1-8(2)5-3-4-7(9)10-6-8/h3-4,6,9H,5H2,1-2H3/b9-7+
InChIKeyWPNAIASGPWEEQH-VQHVLOKHSA-N
MW136.20 g/mol
LogP2.02
Rot. Bonds

About 3,3-dimethyl-4H-azepin-7-imine

3,3-dimethyl-4H-azepin-7-imine (PubChem CID 91002453) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3,3-dimethyl-4H-azepin-7-imine.

Molecular Properties

Compound Name3,3-dimethyl-4H-azepin-7-imine
PubChem CID91002453
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name3,3-dimethyl-4H-azepin-7-imine
SMILES[H]/N=C1\C=CCC(C)(C)C=N1
InChIInChI=1S/C8H12N2/c1-8(2)5-3-4-7(9)10-6-8/h3-4,6,9H,5H2,1-2H3/b9-7+
InChIKeyWPNAIASGPWEEQH-VQHVLOKHSA-N
XLogP2.02
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4H-azepin-7-imine?
The IUPAC name of 3,3-dimethyl-4H-azepin-7-imine (CID 91002453) is 3,3-dimethyl-4H-azepin-7-imine.
What is the SMILES notation for 3,3-dimethyl-4H-azepin-7-imine?
The canonical SMILES for 3,3-dimethyl-4H-azepin-7-imine is [H]/N=C1\C=CCC(C)(C)C=N1.
What is the InChIKey of 3,3-dimethyl-4H-azepin-7-imine?
The InChIKey is WPNAIASGPWEEQH-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H12N2/c1-8(2)5-3-4-7(9)10-6-8/h3-4,6,9H,5H2,1-2H3/b9-7+.
What are the key properties of 3,3-dimethyl-4H-azepin-7-imine?
3,3-dimethyl-4H-azepin-7-imine has a molecular weight of 136.20 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4H-azepin-7-imine is sourced from PubChem (CID 91002453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).