5-bromo-5-methoxycyclohexa-1,3-diene

C7H9BrO — CID 19913455

IUPAC5-bromo-5-methoxycyclohexa-1,3-diene
SMILESCOC1(Br)C=CC=CC1
InChIInChI=1S/C7H9BrO/c1-9-7(8)5-3-2-4-6-7/h2-5H,6H2,1H3
InChIKeyBSRYVVGNTFKXNY-UHFFFAOYSA-N
MW189.05 g/mol
LogP2.24
Rot. Bonds1

About 5-bromo-5-methoxycyclohexa-1,3-diene

5-bromo-5-methoxycyclohexa-1,3-diene (PubChem CID 19913455) has the molecular formula C7H9BrO and a molecular weight of 189.05 g/mol. Its IUPAC name is 5-bromo-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-5-methoxycyclohexa-1,3-diene
PubChem CID19913455
Molecular FormulaC7H9BrO
Molecular Weight189.05 g/mol
Exact Mass187.98
IUPAC Name5-bromo-5-methoxycyclohexa-1,3-diene
SMILESCOC1(Br)C=CC=CC1
InChIInChI=1S/C7H9BrO/c1-9-7(8)5-3-2-4-6-7/h2-5H,6H2,1H3
InChIKeyBSRYVVGNTFKXNY-UHFFFAOYSA-N
XLogP2.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.05
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 5-bromo-5-methoxycyclohexa-1,3-diene (CID 19913455) is 5-bromo-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-5-methoxycyclohexa-1,3-diene is COC1(Br)C=CC=CC1.
What is the InChIKey of 5-bromo-5-methoxycyclohexa-1,3-diene?
The InChIKey is BSRYVVGNTFKXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO/c1-9-7(8)5-3-2-4-6-7/h2-5H,6H2,1H3.
What are the key properties of 5-bromo-5-methoxycyclohexa-1,3-diene?
5-bromo-5-methoxycyclohexa-1,3-diene has a molecular weight of 189.05 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 19913455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).