3-methoxy-1H-azepine

C7H9NO — CID 19710579

IUPAC3-methoxy-1H-azepine
SMILESCOC1=CNC=CC=C1
InChIInChI=1S/C7H9NO/c1-9-7-4-2-3-5-8-6-7/h2-6,8H,1H3
InChIKeyPDHXWPMMCPAXBR-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.15
Rot. Bonds1

About 3-methoxy-1H-azepine

3-methoxy-1H-azepine (PubChem CID 19710579) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 3-methoxy-1H-azepine.

Molecular Properties

Compound Name3-methoxy-1H-azepine
PubChem CID19710579
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name3-methoxy-1H-azepine
SMILESCOC1=CNC=CC=C1
InChIInChI=1S/C7H9NO/c1-9-7-4-2-3-5-8-6-7/h2-6,8H,1H3
InChIKeyPDHXWPMMCPAXBR-UHFFFAOYSA-N
XLogP1.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1H-azepine?
The IUPAC name of 3-methoxy-1H-azepine (CID 19710579) is 3-methoxy-1H-azepine.
What is the SMILES notation for 3-methoxy-1H-azepine?
The canonical SMILES for 3-methoxy-1H-azepine is COC1=CNC=CC=C1.
What is the InChIKey of 3-methoxy-1H-azepine?
The InChIKey is PDHXWPMMCPAXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-9-7-4-2-3-5-8-6-7/h2-6,8H,1H3.
What are the key properties of 3-methoxy-1H-azepine?
3-methoxy-1H-azepine has a molecular weight of 123.15 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1H-azepine is sourced from PubChem (CID 19710579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).