1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene

C10H15BrO4 — CID 10378856

IUPAC1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene
SMILESCOC1(OC)C=CC(OC)(OC)C(Br)=C1
InChIInChI=1S/C10H15BrO4/c1-12-9(13-2)5-6-10(14-3,15-4)8(11)7-9/h5-7H,1-4H3
InChIKeyNVIMOSRVNZYMJZ-UHFFFAOYSA-N
MW279.13 g/mol
LogP1.81
Rot. Bonds4

About 1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene

1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene (PubChem CID 10378856) has the molecular formula C10H15BrO4 and a molecular weight of 279.13 g/mol. Its IUPAC name is 1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene
PubChem CID10378856
Molecular FormulaC10H15BrO4
Molecular Weight279.13 g/mol
Exact Mass278.02
IUPAC Name1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene
SMILESCOC1(OC)C=CC(OC)(OC)C(Br)=C1
InChIInChI=1S/C10H15BrO4/c1-12-9(13-2)5-6-10(14-3,15-4)8(11)7-9/h5-7H,1-4H3
InChIKeyNVIMOSRVNZYMJZ-UHFFFAOYSA-N
XLogP1.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene?
The IUPAC name of 1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene (CID 10378856) is 1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene.
What is the SMILES notation for 1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene?
The canonical SMILES for 1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene is COC1(OC)C=CC(OC)(OC)C(Br)=C1.
What is the InChIKey of 1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene?
The InChIKey is NVIMOSRVNZYMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO4/c1-12-9(13-2)5-6-10(14-3,15-4)8(11)7-9/h5-7H,1-4H3.
What are the key properties of 1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene?
1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene has a molecular weight of 279.13 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,3,6,6-tetramethoxycyclohexa-1,4-diene is sourced from PubChem (CID 10378856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).