1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one

C11H11BrO4 — CID 117462772

IUPAC1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one
SMILESCOc1c(CC(C)=O)cc2c(c1Br)OCO2
InChIInChI=1S/C11H11BrO4/c1-6(13)3-7-4-8-11(16-5-15-8)9(12)10(7)14-2/h4H,3,5H2,1-2H3
InChIKeyWZAAKCFQMQBTIL-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.32
Rot. Bonds3

About 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one

1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one (PubChem CID 117462772) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one
PubChem CID117462772
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one
SMILESCOc1c(CC(C)=O)cc2c(c1Br)OCO2
InChIInChI=1S/C11H11BrO4/c1-6(13)3-7-4-8-11(16-5-15-8)9(12)10(7)14-2/h4H,3,5H2,1-2H3
InChIKeyWZAAKCFQMQBTIL-UHFFFAOYSA-N
XLogP2.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone
CID 84713456
2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 117488872
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
CID 117294702
3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
CID 117486415
1-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propan-2-one
CID 117454974
(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol
CID 84682239
1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclopropan-1-ol
CID 117462721
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117462277
3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117434831
3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 71202957
5,7-dibromo-4-methoxy-1,3-benzodioxole
CID 23272203

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one?
The IUPAC name of 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one (CID 117462772) is 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one.
What is the SMILES notation for 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one?
The canonical SMILES for 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one is COc1c(CC(C)=O)cc2c(c1Br)OCO2.
What is the InChIKey of 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one?
The InChIKey is WZAAKCFQMQBTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-6(13)3-7-4-8-11(16-5-15-8)9(12)10(7)14-2/h4H,3,5H2,1-2H3.
What are the key properties of 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one?
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one has a molecular weight of 287.11 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one is sourced from PubChem (CID 117462772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).