4,4,6-trimethyldiazepine

C8H12N2 — CID 123475101

IUPAC4,4,6-trimethyldiazepine
SMILESCC1=CC(C)(C)C=NN=C1
InChIInChI=1S/C8H12N2/c1-7-4-8(2,3)6-10-9-5-7/h4-6H,1-3H3
InChIKeyAYRKTUOBIZNRQO-UHFFFAOYSA-N
MW136.20 g/mol
LogP2.03
Rot. Bonds

About 4,4,6-trimethyldiazepine

4,4,6-trimethyldiazepine (PubChem CID 123475101) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 4,4,6-trimethyldiazepine.

Molecular Properties

Compound Name4,4,6-trimethyldiazepine
PubChem CID123475101
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name4,4,6-trimethyldiazepine
SMILESCC1=CC(C)(C)C=NN=C1
InChIInChI=1S/C8H12N2/c1-7-4-8(2,3)6-10-9-5-7/h4-6H,1-3H3
InChIKeyAYRKTUOBIZNRQO-UHFFFAOYSA-N
XLogP2.03
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,6-trimethyldiazepine?
The IUPAC name of 4,4,6-trimethyldiazepine (CID 123475101) is 4,4,6-trimethyldiazepine.
What is the SMILES notation for 4,4,6-trimethyldiazepine?
The canonical SMILES for 4,4,6-trimethyldiazepine is CC1=CC(C)(C)C=NN=C1.
What is the InChIKey of 4,4,6-trimethyldiazepine?
The InChIKey is AYRKTUOBIZNRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-7-4-8(2,3)6-10-9-5-7/h4-6H,1-3H3.
What are the key properties of 4,4,6-trimethyldiazepine?
4,4,6-trimethyldiazepine has a molecular weight of 136.20 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyldiazepine is sourced from PubChem (CID 123475101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).