2,5-dibromo-5-methoxycyclohexa-1,3-diene

C7H8Br2O — CID 19431965

IUPAC2,5-dibromo-5-methoxycyclohexa-1,3-diene
SMILESCOC1(Br)C=CC(Br)=CC1
InChIInChI=1S/C7H8Br2O/c1-10-7(9)4-2-6(8)3-5-7/h2-4H,5H2,1H3
InChIKeyROHXOMQKRTUHFM-UHFFFAOYSA-N
MW267.95 g/mol
LogP2.96
Rot. Bonds1

About 2,5-dibromo-5-methoxycyclohexa-1,3-diene

2,5-dibromo-5-methoxycyclohexa-1,3-diene (PubChem CID 19431965) has the molecular formula C7H8Br2O and a molecular weight of 267.95 g/mol. Its IUPAC name is 2,5-dibromo-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-dibromo-5-methoxycyclohexa-1,3-diene
PubChem CID19431965
Molecular FormulaC7H8Br2O
Molecular Weight267.95 g/mol
Exact Mass265.89
IUPAC Name2,5-dibromo-5-methoxycyclohexa-1,3-diene
SMILESCOC1(Br)C=CC(Br)=CC1
InChIInChI=1S/C7H8Br2O/c1-10-7(9)4-2-6(8)3-5-7/h2-4H,5H2,1H3
InChIKeyROHXOMQKRTUHFM-UHFFFAOYSA-N
XLogP2.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.95
LogP ≤ 52.96
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 2,5-dibromo-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 2,5-dibromo-5-methoxycyclohexa-1,3-diene (CID 19431965) is 2,5-dibromo-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 2,5-dibromo-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 2,5-dibromo-5-methoxycyclohexa-1,3-diene is COC1(Br)C=CC(Br)=CC1.
What is the InChIKey of 2,5-dibromo-5-methoxycyclohexa-1,3-diene?
The InChIKey is ROHXOMQKRTUHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Br2O/c1-10-7(9)4-2-6(8)3-5-7/h2-4H,5H2,1H3.
What are the key properties of 2,5-dibromo-5-methoxycyclohexa-1,3-diene?
2,5-dibromo-5-methoxycyclohexa-1,3-diene has a molecular weight of 267.95 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 19431965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).