2-bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione

C9H8BrClO2 — CID 11108184

IUPAC2-bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCl)=C(Br)C1=O
InChIInChI=1S/C9H8BrClO2/c1-4-5(2)9(13)7(10)6(3-11)8(4)12/h3H2,1-2H3
InChIKeyPMAFYKRMEBTNDA-UHFFFAOYSA-N
MW263.52 g/mol
LogP2.36
Rot. Bonds1

About 2-bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione

2-bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11108184) has the molecular formula C9H8BrClO2 and a molecular weight of 263.52 g/mol. Its IUPAC name is 2-bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID11108184
Molecular FormulaC9H8BrClO2
Molecular Weight263.52 g/mol
Exact Mass261.94
IUPAC Name2-bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCl)=C(Br)C1=O
InChIInChI=1S/C9H8BrClO2/c1-4-5(2)9(13)7(10)6(3-11)8(4)12/h3H2,1-2H3
InChIKeyPMAFYKRMEBTNDA-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.52
LogP ≤ 52.36
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': 'alkyl_halide', '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-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione (CID 11108184) is 2-bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCl)=C(Br)C1=O.
What is the InChIKey of 2-bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is PMAFYKRMEBTNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2/c1-4-5(2)9(13)7(10)6(3-11)8(4)12/h3H2,1-2H3.
What are the key properties of 2-bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione?
2-bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 263.52 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11108184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).