3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one

C10H12O2 — CID 139649425

IUPAC3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one
SMILESO=C1CCCOC2=C1CCC=C2
InChIInChI=1S/C10H12O2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h2,6H,1,3-5,7H2
InChIKeyQGOMHPTXMKLNMP-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.97
Rot. Bonds

About 3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one

3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one (PubChem CID 139649425) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one
PubChem CID139649425
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one
SMILESO=C1CCCOC2=C1CCC=C2
InChIInChI=1S/C10H12O2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h2,6H,1,3-5,7H2
InChIKeyQGOMHPTXMKLNMP-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one?
The IUPAC name of 3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one (CID 139649425) is 3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for 3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one?
The canonical SMILES for 3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one is O=C1CCCOC2=C1CCC=C2.
What is the InChIKey of 3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one?
The InChIKey is QGOMHPTXMKLNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h2,6H,1,3-5,7H2.
What are the key properties of 3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one?
3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one has a molecular weight of 164.20 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7-tetrahydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 139649425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).