5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene

C9H12Br2O2 — CID 66956427

IUPAC5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CC(CBr)C(Br)(OC)C=C1
InChIInChI=1S/C9H12Br2O2/c1-12-8-3-4-9(11,13-2)7(5-8)6-10/h3-5,7H,6H2,1-2H3
InChIKeyPCOGPPZFLHEDMX-UHFFFAOYSA-N
MW312.00 g/mol
LogP2.84
Rot. Bonds3

About 5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene

5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene (PubChem CID 66956427) has the molecular formula C9H12Br2O2 and a molecular weight of 312.00 g/mol. Its IUPAC name is 5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene
PubChem CID66956427
Molecular FormulaC9H12Br2O2
Molecular Weight312.00 g/mol
Exact Mass309.92
IUPAC Name5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CC(CBr)C(Br)(OC)C=C1
InChIInChI=1S/C9H12Br2O2/c1-12-8-3-4-9(11,13-2)7(5-8)6-10/h3-5,7H,6H2,1-2H3
InChIKeyPCOGPPZFLHEDMX-UHFFFAOYSA-N
XLogP2.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.00
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene?
The IUPAC name of 5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene (CID 66956427) is 5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene is COC1=CC(CBr)C(Br)(OC)C=C1.
What is the InChIKey of 5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene?
The InChIKey is PCOGPPZFLHEDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2O2/c1-12-8-3-4-9(11,13-2)7(5-8)6-10/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene?
5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene has a molecular weight of 312.00 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(bromomethyl)-2,5-dimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 66956427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).