4,7-dimethyl-4H-azepine

C8H11N — CID 129172573

IUPAC4,7-dimethyl-4H-azepine
SMILESCC1=NC=CC(C)C=C1
InChIInChI=1S/C8H11N/c1-7-3-4-8(2)9-6-5-7/h3-7H,1-2H3
InChIKeyDPUSRVZOXSQTFG-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.17
Rot. Bonds

About 4,7-dimethyl-4H-azepine

4,7-dimethyl-4H-azepine (PubChem CID 129172573) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 4,7-dimethyl-4H-azepine.

Molecular Properties

Compound Name4,7-dimethyl-4H-azepine
PubChem CID129172573
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name4,7-dimethyl-4H-azepine
SMILESCC1=NC=CC(C)C=C1
InChIInChI=1S/C8H11N/c1-7-3-4-8(2)9-6-5-7/h3-7H,1-2H3
InChIKeyDPUSRVZOXSQTFG-UHFFFAOYSA-N
XLogP2.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-4H-azepine?
The IUPAC name of 4,7-dimethyl-4H-azepine (CID 129172573) is 4,7-dimethyl-4H-azepine.
What is the SMILES notation for 4,7-dimethyl-4H-azepine?
The canonical SMILES for 4,7-dimethyl-4H-azepine is CC1=NC=CC(C)C=C1.
What is the InChIKey of 4,7-dimethyl-4H-azepine?
The InChIKey is DPUSRVZOXSQTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-7-3-4-8(2)9-6-5-7/h3-7H,1-2H3.
What are the key properties of 4,7-dimethyl-4H-azepine?
4,7-dimethyl-4H-azepine has a molecular weight of 121.18 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-4H-azepine is sourced from PubChem (CID 129172573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).