6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one

C13H13BrO3 — CID 11300943

IUPAC6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one
SMILESCOc1c(C)c(Br)c(OC)c2c1C=C(C)C2=O
InChIInChI=1S/C13H13BrO3/c1-6-5-8-9(11(6)15)13(17-4)10(14)7(2)12(8)16-3/h5H,1-4H3
InChIKeyZKELMFOJALBWSE-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.37
Rot. Bonds2

About 6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one

6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one (PubChem CID 11300943) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is 6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one.

Molecular Properties

Compound Name6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one
PubChem CID11300943
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one
SMILESCOc1c(C)c(Br)c(OC)c2c1C=C(C)C2=O
InChIInChI=1S/C13H13BrO3/c1-6-5-8-9(11(6)15)13(17-4)10(14)7(2)12(8)16-3/h5H,1-4H3
InChIKeyZKELMFOJALBWSE-UHFFFAOYSA-N
XLogP3.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione
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5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione
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CID 171820126
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3-bromo-2-methoxy-4,5-dimethylbenzoic acid
CID 50882990
1-bromo-5-(5-bromo-2,3,4-trimethoxy-6-methylphenyl)-2,3,4-trimethoxy-6-methylbenzene;1,2,3-trimethoxy-5-methyl-4-(2,3,4-trimethoxy-6-methylphenyl)benzene
CID 157222020
methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
CID 57495652
5,7-dibromo-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one
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3-bromo-1-chloro-5-fluoro-2-methoxy-4-methylbenzene
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CID 117460894

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one?
The IUPAC name of 6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one (CID 11300943) is 6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one.
What is the SMILES notation for 6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one?
The canonical SMILES for 6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one is COc1c(C)c(Br)c(OC)c2c1C=C(C)C2=O.
What is the InChIKey of 6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one?
The InChIKey is ZKELMFOJALBWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-6-5-8-9(11(6)15)13(17-4)10(14)7(2)12(8)16-3/h5H,1-4H3.
What are the key properties of 6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one?
6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one has a molecular weight of 297.15 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,7-dimethoxy-2,5-dimethylinden-1-one is sourced from PubChem (CID 11300943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).