4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione

C13H14O3 — CID 544264

IUPAC4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione
SMILESO=C1CCCCC(=O)Oc2ccccc2C1
InChIInChI=1S/C13H14O3/c14-11-6-2-4-8-13(15)16-12-7-3-1-5-10(12)9-11/h1,3,5,7H,2,4,6,8-9H2
InChIKeyNWWQBOWBJPXIFD-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.28
Rot. Bonds

About 4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione

4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione (PubChem CID 544264) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione.

Molecular Properties

Compound Name4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione
PubChem CID544264
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione
SMILESO=C1CCCCC(=O)Oc2ccccc2C1
InChIInChI=1S/C13H14O3/c14-11-6-2-4-8-13(15)16-12-7-3-1-5-10(12)9-11/h1,3,5,7H,2,4,6,8-9H2
InChIKeyNWWQBOWBJPXIFD-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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3H-1-benzofuran-2-one;phosphorous acid
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9H-xanthene
CID 7107
(7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione
CID 11832593
11H-benzo[c][1]benzoxepin-6-one
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7H-benzo[d][1]benzoxepin-6-one
CID 149159158
3H-1-benzofuran-2-one;2-(2-hydroxyphenyl)acetic acid
CID 159563483
biphenylene;9H-xanthene
CID 69049558
sulfuric acid;9H-xanthene
CID 69337657
4,9-dihydroxanthen-3-one
CID 57451334
4-amino-5H-1,3-benzoxazepin-2-one
CID 68806976
3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene]
CID 160956069

Frequently Asked Questions

What is the IUPAC name of 4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione?
The IUPAC name of 4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione (CID 544264) is 4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione.
What is the SMILES notation for 4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione?
The canonical SMILES for 4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione is O=C1CCCCC(=O)Oc2ccccc2C1.
What is the InChIKey of 4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione?
The InChIKey is NWWQBOWBJPXIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-11-6-2-4-8-13(15)16-12-7-3-1-5-10(12)9-11/h1,3,5,7H,2,4,6,8-9H2.
What are the key properties of 4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione?
4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione has a molecular weight of 218.25 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione is sourced from PubChem (CID 544264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).