4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one

C9H10Br2O — CID 4539699

IUPAC4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=CC1(C)C(Br)Br
InChIInChI=1S/C9H10Br2O/c1-6-5-7(12)3-4-9(6,2)8(10)11/h3-5,8H,1-2H3
InChIKeyCUOYKTCVSWPXCL-UHFFFAOYSA-N
MW293.99 g/mol
LogP3.19
Rot. Bonds1

About 4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one

4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 4539699) has the molecular formula C9H10Br2O and a molecular weight of 293.99 g/mol. Its IUPAC name is 4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one
PubChem CID4539699
Molecular FormulaC9H10Br2O
Molecular Weight293.99 g/mol
Exact Mass291.91
IUPAC Name4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=CC1(C)C(Br)Br
InChIInChI=1S/C9H10Br2O/c1-6-5-7(12)3-4-9(6,2)8(10)11/h3-5,8H,1-2H3
InChIKeyCUOYKTCVSWPXCL-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.99
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one (CID 4539699) is 4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=O)C=CC1(C)C(Br)Br.
What is the InChIKey of 4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is CUOYKTCVSWPXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O/c1-6-5-7(12)3-4-9(6,2)8(10)11/h3-5,8H,1-2H3.
What are the key properties of 4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one?
4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 293.99 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 4539699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).