5a,9a-dihydro-2H-1-benzoxepin-5-one

C10H10O2 — CID 67010108

IUPAC5a,9a-dihydro-2H-1-benzoxepin-5-one
SMILESO=C1C=CCOC2C=CC=CC12
InChIInChI=1S/C10H10O2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-6,8,10H,7H2
InChIKeyAJTMJYIIGZTPMB-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.25
Rot. Bonds

About 5a,9a-dihydro-2H-1-benzoxepin-5-one

5a,9a-dihydro-2H-1-benzoxepin-5-one (PubChem CID 67010108) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 5a,9a-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name5a,9a-dihydro-2H-1-benzoxepin-5-one
PubChem CID67010108
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name5a,9a-dihydro-2H-1-benzoxepin-5-one
SMILESO=C1C=CCOC2C=CC=CC12
InChIInChI=1S/C10H10O2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-6,8,10H,7H2
InChIKeyAJTMJYIIGZTPMB-UHFFFAOYSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5a,9a-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of 5a,9a-dihydro-2H-1-benzoxepin-5-one (CID 67010108) is 5a,9a-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for 5a,9a-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for 5a,9a-dihydro-2H-1-benzoxepin-5-one is O=C1C=CCOC2C=CC=CC12.
What is the InChIKey of 5a,9a-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is AJTMJYIIGZTPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-6,8,10H,7H2.
What are the key properties of 5a,9a-dihydro-2H-1-benzoxepin-5-one?
5a,9a-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 162.19 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,9a-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 67010108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).