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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Related Compounds

1-(4-Fluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-yl)ethanone
CID 143570388
4a,8a-Dihydrochromen-4-one
CID 22666355
2-Methyl-4a,8a-dihydrochromen-4-one
CID 57887952
2,3,8,8a-Tetrahydrochromen-7-one
CID 68836738
(5-But-1-enyl-4-oxocyclopent-2-en-1-yl) acetate
CID 70425599
1-(6-Methoxycyclohexa-2,4-dien-1-yl)ethanone
CID 117790216
2,6-Di(propan-2-yl)-4a,8a-dihydrochromen-4-one
CID 132041590
6-Methyl-4a,8a-dihydrochromen-4-one
CID 132047775
2,6-Dimethyl-4a,8a-dihydrochromen-4-one
CID 132047880
6-Methyl-2-propan-2-yl-4a,8a-dihydrochromen-4-one
CID 132047882
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4a,8a-dihydrochromen-4-one
CID 134534186
[5-[(Z)-but-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 140343322

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).