2,5,6-tribromo-5-methoxycyclohexa-1,3-diene

C7H7Br3O — CID 175233985

IUPAC2,5,6-tribromo-5-methoxycyclohexa-1,3-diene
SMILESCOC1(Br)C=CC(Br)=CC1Br
InChIInChI=1S/C7H7Br3O/c1-11-7(10)3-2-5(8)4-6(7)9/h2-4,6H,1H3
InChIKeyRNMJZEYOJACBHE-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.34
Rot. Bonds1

About 2,5,6-tribromo-5-methoxycyclohexa-1,3-diene

2,5,6-tribromo-5-methoxycyclohexa-1,3-diene (PubChem CID 175233985) has the molecular formula C7H7Br3O and a molecular weight of 346.84 g/mol. Its IUPAC name is 2,5,6-tribromo-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5,6-tribromo-5-methoxycyclohexa-1,3-diene
PubChem CID175233985
Molecular FormulaC7H7Br3O
Molecular Weight346.84 g/mol
Exact Mass343.80
IUPAC Name2,5,6-tribromo-5-methoxycyclohexa-1,3-diene
SMILESCOC1(Br)C=CC(Br)=CC1Br
InChIInChI=1S/C7H7Br3O/c1-11-7(10)3-2-5(8)4-6(7)9/h2-4,6H,1H3
InChIKeyRNMJZEYOJACBHE-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-4-methoxybenzene
CID 19913455
5-Bromo-5-(2-bromoethoxy)-2-fluorocyclohexa-1,3-diene
CID 141730918
2-Bromo-5,6-difluoro-5-methoxycyclohexa-1,3-diene
CID 150218582
2-Bromo-5,6-difluoro-6-methoxycyclohexa-1,3-diene
CID 150768324
5-Bromo-2-fluoro-5-methoxycyclohexa-1,3-diene
CID 154406453
5-Bromo-6-fluoro-5-methoxycyclohexa-1,3-diene
CID 175233982
1,5-Dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene
CID 53405616
1,4-Dibromoanisole
CID 19431965
1-Bromo-2-methoxycyclohexa-1,3-diene
CID 20028694
2,5,6-Tribromo-5-(2,3,3-tribromoprop-2-enoxy)cyclohexa-1,3-diene
CID 20294150
5,6-Dibromo-2,5-dimethoxycyclohexa-1,3-diene
CID 70358785
5-Bromo-2-iodo-5-methoxycyclohexa-1,3-diene
CID 117940402

Frequently Asked Questions

What is the IUPAC name of 2,5,6-tribromo-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 2,5,6-tribromo-5-methoxycyclohexa-1,3-diene (CID 175233985) is 2,5,6-tribromo-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 2,5,6-tribromo-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 2,5,6-tribromo-5-methoxycyclohexa-1,3-diene is COC1(Br)C=CC(Br)=CC1Br.
What is the InChIKey of 2,5,6-tribromo-5-methoxycyclohexa-1,3-diene?
The InChIKey is RNMJZEYOJACBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br3O/c1-11-7(10)3-2-5(8)4-6(7)9/h2-4,6H,1H3.
What are the key properties of 2,5,6-tribromo-5-methoxycyclohexa-1,3-diene?
2,5,6-tribromo-5-methoxycyclohexa-1,3-diene has a molecular weight of 346.84 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-tribromo-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 175233985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).