5-(methoxymethyl)-3H-azepine

C8H11NO — CID 142076426

IUPAC5-(methoxymethyl)-3H-azepine
SMILESCOCC1=CCC=NC=C1
InChIInChI=1S/C8H11NO/c1-10-7-8-3-2-5-9-6-4-8/h3-6H,2,7H2,1H3
InChIKeyPULHMCWSFXVYMW-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.55
Rot. Bonds2

About 5-(methoxymethyl)-3H-azepine

5-(methoxymethyl)-3H-azepine (PubChem CID 142076426) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 5-(methoxymethyl)-3H-azepine.

Molecular Properties

Compound Name5-(methoxymethyl)-3H-azepine
PubChem CID142076426
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name5-(methoxymethyl)-3H-azepine
SMILESCOCC1=CCC=NC=C1
InChIInChI=1S/C8H11NO/c1-10-7-8-3-2-5-9-6-4-8/h3-6H,2,7H2,1H3
InChIKeyPULHMCWSFXVYMW-UHFFFAOYSA-N
XLogP1.55
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-3H-azepine?
The IUPAC name of 5-(methoxymethyl)-3H-azepine (CID 142076426) is 5-(methoxymethyl)-3H-azepine.
What is the SMILES notation for 5-(methoxymethyl)-3H-azepine?
The canonical SMILES for 5-(methoxymethyl)-3H-azepine is COCC1=CCC=NC=C1.
What is the InChIKey of 5-(methoxymethyl)-3H-azepine?
The InChIKey is PULHMCWSFXVYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-10-7-8-3-2-5-9-6-4-8/h3-6H,2,7H2,1H3.
What are the key properties of 5-(methoxymethyl)-3H-azepine?
5-(methoxymethyl)-3H-azepine has a molecular weight of 137.18 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-3H-azepine is sourced from PubChem (CID 142076426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).