1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone

C10H12O3 — CID 163454565

IUPAC1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone
SMILESCC(=O)C1=CC2=C(CC1)OCCO2
InChIInChI=1S/C10H12O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h6H,2-5H2,1H3
InChIKeyBJILJHIRNKILTR-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.55
Rot. Bonds1

About 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone

1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 163454565) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID163454565
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone
SMILESCC(=O)C1=CC2=C(CC1)OCCO2
InChIInChI=1S/C10H12O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h6H,2-5H2,1H3
InChIKeyBJILJHIRNKILTR-UHFFFAOYSA-N
XLogP1.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Chroman-5,6-quinone
CID 23084389
7,8-Dihydro-2h-chromen-5(6h)-one
CID 141240290
3-(3-Methylbut-2-enoxy)cyclohex-2-en-1-one
CID 102168115
Benzopyran-5,7-dione
CID 129685648
2-Octyl-2,6,7,8-tetrahydrochromen-5-one
CID 134967488
2-Methyl-2,6,7,8-tetrahydro-chromen-5-one
CID 11557341
3-Methyl-5,6,7,8-tetrahydro-cumarin-5-one
CID 15924243
4-Butoxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
CID 17970147
3,6-Dimethyl-4-propoxycyclohexa-3,5-diene-1,2-dione
CID 17970331
4-Ethoxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
CID 17971099
1-(4-Hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone
CID 19350669
2-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyran-4-one
CID 19771709

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone (CID 163454565) is 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone is CC(=O)C1=CC2=C(CC1)OCCO2.
What is the InChIKey of 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is BJILJHIRNKILTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h6H,2-5H2,1H3.
What are the key properties of 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone?
1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 180.20 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 163454565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).