1-benzoxepine;ethane

C12H14O — CID 142155637

IUPAC1-benzoxepine;ethane
SMILESC1=COc2ccccc2C=C1.CC
InChIInChI=1S/C10H8O.C2H6/c1-2-7-10-9(5-1)6-3-4-8-11-10;1-2/h1-8H;1-2H3
InChIKeyUSKQDJLQVUNYIK-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.63
Rot. Bonds

About 1-benzoxepine;ethane

1-benzoxepine;ethane (PubChem CID 142155637) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-benzoxepine;ethane.

Molecular Properties

Compound Name1-benzoxepine;ethane
PubChem CID142155637
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name1-benzoxepine;ethane
SMILESC1=COc2ccccc2C=C1.CC
InChIInChI=1S/C10H8O.C2H6/c1-2-7-10-9(5-1)6-3-4-8-11-10;1-2/h1-8H;1-2H3
InChIKeyUSKQDJLQVUNYIK-UHFFFAOYSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzoxepine;ethane?
The IUPAC name of 1-benzoxepine;ethane (CID 142155637) is 1-benzoxepine;ethane.
What is the SMILES notation for 1-benzoxepine;ethane?
The canonical SMILES for 1-benzoxepine;ethane is C1=COc2ccccc2C=C1.CC.
What is the InChIKey of 1-benzoxepine;ethane?
The InChIKey is USKQDJLQVUNYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O.C2H6/c1-2-7-10-9(5-1)6-3-4-8-11-10;1-2/h1-8H;1-2H3.
What are the key properties of 1-benzoxepine;ethane?
1-benzoxepine;ethane has a molecular weight of 174.24 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoxepine;ethane is sourced from PubChem (CID 142155637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).