1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine

C10H17N — CID 89005789

IUPAC1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine
SMILESC=C1N(C)CC=CCC1(C)C
InChIInChI=1S/C10H17N/c1-9-10(2,3)7-5-6-8-11(9)4/h5-6H,1,7-8H2,2-4H3
InChIKeyDZGAWKKEKUTIKW-UHFFFAOYSA-N
MW151.25 g/mol
LogP2.42
Rot. Bonds

About 1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine

1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine (PubChem CID 89005789) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine.

Molecular Properties

Compound Name1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine
PubChem CID89005789
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine
SMILESC=C1N(C)CC=CCC1(C)C
InChIInChI=1S/C10H17N/c1-9-10(2,3)7-5-6-8-11(9)4/h5-6H,1,7-8H2,2-4H3
InChIKeyDZGAWKKEKUTIKW-UHFFFAOYSA-N
XLogP2.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine?
The IUPAC name of 1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine (CID 89005789) is 1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine.
What is the SMILES notation for 1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine?
The canonical SMILES for 1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine is C=C1N(C)CC=CCC1(C)C.
What is the InChIKey of 1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine?
The InChIKey is DZGAWKKEKUTIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N/c1-9-10(2,3)7-5-6-8-11(9)4/h5-6H,1,7-8H2,2-4H3.
What are the key properties of 1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine?
1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine has a molecular weight of 151.25 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,6-trimethyl-7-methylidene-2,5-dihydroazepine is sourced from PubChem (CID 89005789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).