5,6,7-trimethyl-3H-azepine

C9H13N — CID 118650581

IUPAC5,6,7-trimethyl-3H-azepine
SMILESCC1=CCC=NC(C)=C1C
InChIInChI=1S/C9H13N/c1-7-5-4-6-10-9(3)8(7)2/h5-6H,4H2,1-3H3
InChIKeyAHFSPQWECBEBMF-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.70
Rot. Bonds

About 5,6,7-trimethyl-3H-azepine

5,6,7-trimethyl-3H-azepine (PubChem CID 118650581) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 5,6,7-trimethyl-3H-azepine.

Molecular Properties

Compound Name5,6,7-trimethyl-3H-azepine
PubChem CID118650581
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name5,6,7-trimethyl-3H-azepine
SMILESCC1=CCC=NC(C)=C1C
InChIInChI=1S/C9H13N/c1-7-5-4-6-10-9(3)8(7)2/h5-6H,4H2,1-3H3
InChIKeyAHFSPQWECBEBMF-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethyl-3H-azepine?
The IUPAC name of 5,6,7-trimethyl-3H-azepine (CID 118650581) is 5,6,7-trimethyl-3H-azepine.
What is the SMILES notation for 5,6,7-trimethyl-3H-azepine?
The canonical SMILES for 5,6,7-trimethyl-3H-azepine is CC1=CCC=NC(C)=C1C.
What is the InChIKey of 5,6,7-trimethyl-3H-azepine?
The InChIKey is AHFSPQWECBEBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-5-4-6-10-9(3)8(7)2/h5-6H,4H2,1-3H3.
What are the key properties of 5,6,7-trimethyl-3H-azepine?
5,6,7-trimethyl-3H-azepine has a molecular weight of 135.21 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethyl-3H-azepine is sourced from PubChem (CID 118650581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).