3,5,5-trimethyldiazepine

C8H12N2 — CID 126635597

IUPAC3,5,5-trimethyldiazepine
SMILESCC1=CC(C)(C)C=CN=N1
InChIInChI=1S/C8H12N2/c1-7-6-8(2,3)4-5-9-10-7/h4-6H,1-3H3
InChIKeyKYRVKKNQACXFMW-UHFFFAOYSA-N
MW136.20 g/mol
LogP2.90
Rot. Bonds

About 3,5,5-trimethyldiazepine

3,5,5-trimethyldiazepine (PubChem CID 126635597) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3,5,5-trimethyldiazepine.

Molecular Properties

Compound Name3,5,5-trimethyldiazepine
PubChem CID126635597
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name3,5,5-trimethyldiazepine
SMILESCC1=CC(C)(C)C=CN=N1
InChIInChI=1S/C8H12N2/c1-7-6-8(2,3)4-5-9-10-7/h4-6H,1-3H3
InChIKeyKYRVKKNQACXFMW-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyldiazepine?
The IUPAC name of 3,5,5-trimethyldiazepine (CID 126635597) is 3,5,5-trimethyldiazepine.
What is the SMILES notation for 3,5,5-trimethyldiazepine?
The canonical SMILES for 3,5,5-trimethyldiazepine is CC1=CC(C)(C)C=CN=N1.
What is the InChIKey of 3,5,5-trimethyldiazepine?
The InChIKey is KYRVKKNQACXFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-7-6-8(2,3)4-5-9-10-7/h4-6H,1-3H3.
What are the key properties of 3,5,5-trimethyldiazepine?
3,5,5-trimethyldiazepine has a molecular weight of 136.20 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyldiazepine is sourced from PubChem (CID 126635597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).