(3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C9H9BrO3 — CID 53438368

IUPAC(3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(Br)C=CC1=O
InChIInChI=1S/C9H9BrO3/c1-6(11)13-9(2)5-7(10)3-4-8(9)12/h3-5H,1-2H3
InChIKeyIKPJJVBFQWJHNB-UHFFFAOYSA-N
MW245.07 g/mol
LogP1.73
Rot. Bonds1

About (3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 53438368) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is (3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID53438368
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name(3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(Br)C=CC1=O
InChIInChI=1S/C9H9BrO3/c1-6(11)13-9(2)5-7(10)3-4-8(9)12/h3-5H,1-2H3
InChIKeyIKPJJVBFQWJHNB-UHFFFAOYSA-N
XLogP1.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 53438368) is (3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C)C=C(Br)C=CC1=O.
What is the InChIKey of (3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is IKPJJVBFQWJHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-6(11)13-9(2)5-7(10)3-4-8(9)12/h3-5H,1-2H3.
What are the key properties of (3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 245.07 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 53438368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).