7-(oxepin-2-yl)-3H-azepine

C12H11NO — CID 91390768

IUPAC7-(oxepin-2-yl)-3H-azepine
SMILESC1=CC=C(C2=CC=CCC=N2)OC=C1
InChIInChI=1S/C12H11NO/c1-3-7-11(13-9-5-1)12-8-4-2-6-10-14-12/h1-4,6-10H,5H2
InChIKeyKVXNJEVCUFHUJA-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.88
Rot. Bonds1

About 7-(oxepin-2-yl)-3H-azepine

7-(oxepin-2-yl)-3H-azepine (PubChem CID 91390768) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 7-(oxepin-2-yl)-3H-azepine.

Molecular Properties

Compound Name7-(oxepin-2-yl)-3H-azepine
PubChem CID91390768
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name7-(oxepin-2-yl)-3H-azepine
SMILESC1=CC=C(C2=CC=CCC=N2)OC=C1
InChIInChI=1S/C12H11NO/c1-3-7-11(13-9-5-1)12-8-4-2-6-10-14-12/h1-4,6-10H,5H2
InChIKeyKVXNJEVCUFHUJA-UHFFFAOYSA-N
XLogP2.88
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(oxepin-2-yl)-3H-azepine?
The IUPAC name of 7-(oxepin-2-yl)-3H-azepine (CID 91390768) is 7-(oxepin-2-yl)-3H-azepine.
What is the SMILES notation for 7-(oxepin-2-yl)-3H-azepine?
The canonical SMILES for 7-(oxepin-2-yl)-3H-azepine is C1=CC=C(C2=CC=CCC=N2)OC=C1.
What is the InChIKey of 7-(oxepin-2-yl)-3H-azepine?
The InChIKey is KVXNJEVCUFHUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-3-7-11(13-9-5-1)12-8-4-2-6-10-14-12/h1-4,6-10H,5H2.
What are the key properties of 7-(oxepin-2-yl)-3H-azepine?
7-(oxepin-2-yl)-3H-azepine has a molecular weight of 185.23 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxepin-2-yl)-3H-azepine is sourced from PubChem (CID 91390768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).