1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one

C11H11BrO3 — CID 83903509

IUPAC1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one
SMILESCC(=O)Cc1cc(Br)c2c(c1)COCO2
InChIInChI=1S/C11H11BrO3/c1-7(13)2-8-3-9-5-14-6-15-11(9)10(12)4-8/h3-4H,2,5-6H2,1H3
InChIKeyQPGMWPSBCMAUHJ-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.45
Rot. Bonds2

About 1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one

1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one (PubChem CID 83903509) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one.

Molecular Properties

Compound Name1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one
PubChem CID83903509
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one
SMILESCC(=O)Cc1cc(Br)c2c(c1)COCO2
InChIInChI=1S/C11H11BrO3/c1-7(13)2-8-3-9-5-14-6-15-11(9)10(12)4-8/h3-4H,2,5-6H2,1H3
InChIKeyQPGMWPSBCMAUHJ-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one 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

1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one
CID 83890476
1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone
CID 83901380
8-bromo-6-chloro-4H-1,3-benzodioxine
CID 14520335
2-(8-fluoro-4H-1,3-benzodioxin-6-yl)acetic acid
CID 83885706
1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone
CID 83877982
6-bromo-4H-1,3-benzodioxine-8-carboxylic acid
CID 83901717
1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
CID 117458780
4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid
CID 83898817
1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one
CID 116987901
2-(6-bromo-4H-1,3-benzodioxin-8-yl)-2-methylpropan-1-ol
CID 117463066
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-one
CID 117481672
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
CID 117294702

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one?
The IUPAC name of 1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one (CID 83903509) is 1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one.
What is the SMILES notation for 1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one?
The canonical SMILES for 1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one is CC(=O)Cc1cc(Br)c2c(c1)COCO2.
What is the InChIKey of 1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one?
The InChIKey is QPGMWPSBCMAUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-7(13)2-8-3-9-5-14-6-15-11(9)10(12)4-8/h3-4H,2,5-6H2,1H3.
What are the key properties of 1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one?
1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one has a molecular weight of 271.11 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one is sourced from PubChem (CID 83903509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).