2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione

C7H5BrO2 — CID 2729629

IUPAC2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(Br)=CC1=O
InChIInChI=1S/C7H5BrO2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3
InChIKeyGELQQGMYSDRBHC-UHFFFAOYSA-N
MW201.02 g/mol
LogP1.36
Rot. Bonds

About 2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione

2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 2729629) has the molecular formula C7H5BrO2 and a molecular weight of 201.02 g/mol. Its IUPAC name is 2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID2729629
Molecular FormulaC7H5BrO2
Molecular Weight201.02 g/mol
Exact Mass199.95
IUPAC Name2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(Br)=CC1=O
InChIInChI=1S/C7H5BrO2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3
InChIKeyGELQQGMYSDRBHC-UHFFFAOYSA-N
XLogP1.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.02
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione (CID 2729629) is 2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(Br)=CC1=O.
What is the InChIKey of 2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is GELQQGMYSDRBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3.
What are the key properties of 2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione?
2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 201.02 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 2729629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).