3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione

C8H7BrO4 — CID 56599630

IUPAC3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(OC)=C(Br)C1=O
InChIInChI=1S/C8H7BrO4/c1-12-5-3-4(10)8(13-2)6(9)7(5)11/h3H,1-2H3
InChIKeyAPFUKAAMTSRBEO-UHFFFAOYSA-N
MW247.04 g/mol
LogP0.92
Rot. Bonds2

About 3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione

3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 56599630) has the molecular formula C8H7BrO4 and a molecular weight of 247.04 g/mol. Its IUPAC name is 3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID56599630
Molecular FormulaC8H7BrO4
Molecular Weight247.04 g/mol
Exact Mass245.95
IUPAC Name3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(OC)=C(Br)C1=O
InChIInChI=1S/C8H7BrO4/c1-12-5-3-4(10)8(13-2)6(9)7(5)11/h3H,1-2H3
InChIKeyAPFUKAAMTSRBEO-UHFFFAOYSA-N
XLogP0.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.04
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione (CID 56599630) is 3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(OC)=C(Br)C1=O.
What is the InChIKey of 3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is APFUKAAMTSRBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO4/c1-12-5-3-4(10)8(13-2)6(9)7(5)11/h3H,1-2H3.
What are the key properties of 3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 247.04 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 56599630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).