3-methoxy-2,3,4,7-tetrahydro-1H-azepine

C7H13NO — CID 123958846

IUPAC3-methoxy-2,3,4,7-tetrahydro-1H-azepine
SMILESCOC1CC=CCNC1
InChIInChI=1S/C7H13NO/c1-9-7-4-2-3-5-8-6-7/h2-3,7-8H,4-6H2,1H3
InChIKeyXLRWZNYBSWMAKD-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.55
Rot. Bonds1

About 3-methoxy-2,3,4,7-tetrahydro-1H-azepine

3-methoxy-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 123958846) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-methoxy-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name3-methoxy-2,3,4,7-tetrahydro-1H-azepine
PubChem CID123958846
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-methoxy-2,3,4,7-tetrahydro-1H-azepine
SMILESCOC1CC=CCNC1
InChIInChI=1S/C7H13NO/c1-9-7-4-2-3-5-8-6-7/h2-3,7-8H,4-6H2,1H3
InChIKeyXLRWZNYBSWMAKD-UHFFFAOYSA-N
XLogP0.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 3-methoxy-2,3,4,7-tetrahydro-1H-azepine (CID 123958846) is 3-methoxy-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 3-methoxy-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 3-methoxy-2,3,4,7-tetrahydro-1H-azepine is COC1CC=CCNC1.
What is the InChIKey of 3-methoxy-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is XLRWZNYBSWMAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-9-7-4-2-3-5-8-6-7/h2-3,7-8H,4-6H2,1H3.
What are the key properties of 3-methoxy-2,3,4,7-tetrahydro-1H-azepine?
3-methoxy-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 127.19 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 123958846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).