5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene

C9H13BrO2 — CID 70610644

IUPAC5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CC=CC(CBr)(OC)C1
InChIInChI=1S/C9H13BrO2/c1-11-8-4-3-5-9(6-8,7-10)12-2/h3-5H,6-7H2,1-2H3
InChIKeyAPCJSRJVIYCHJU-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.26
Rot. Bonds3

About 5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene

5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene (PubChem CID 70610644) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is 5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene
PubChem CID70610644
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CC=CC(CBr)(OC)C1
InChIInChI=1S/C9H13BrO2/c1-11-8-4-3-5-9(6-8,7-10)12-2/h3-5H,6-7H2,1-2H3
InChIKeyAPCJSRJVIYCHJU-UHFFFAOYSA-N
XLogP2.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.26
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-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene?
The IUPAC name of 5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene (CID 70610644) is 5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene?
The canonical SMILES for 5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene is COC1=CC=CC(CBr)(OC)C1.
What is the InChIKey of 5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene?
The InChIKey is APCJSRJVIYCHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-11-8-4-3-5-9(6-8,7-10)12-2/h3-5H,6-7H2,1-2H3.
What are the key properties of 5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene?
5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene has a molecular weight of 233.10 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 70610644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).