2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione

C13H5Br5O4 — CID 11786911

IUPAC2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1c(Br)c(Br)c(Br)c(Br)c1OC1=CC(=O)C=C(Br)C1=O
InChIInChI=1S/C13H5Br5O4/c1-21-12-9(17)7(15)8(16)10(18)13(12)22-6-3-4(19)2-5(14)11(6)20/h2-3H,1H3
InChIKeyAPYDGRSKTTVHDG-UHFFFAOYSA-N
MW624.70 g/mol
LogP5.44
Rot. Bonds3

About 2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione

2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione (PubChem CID 11786911) has the molecular formula C13H5Br5O4 and a molecular weight of 624.70 g/mol. Its IUPAC name is 2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione
PubChem CID11786911
Molecular FormulaC13H5Br5O4
Molecular Weight624.70 g/mol
Exact Mass619.61
IUPAC Name2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1c(Br)c(Br)c(Br)c(Br)c1OC1=CC(=O)C=C(Br)C1=O
InChIInChI=1S/C13H5Br5O4/c1-21-12-9(17)7(15)8(16)10(18)13(12)22-6-3-4(19)2-5(14)11(6)20/h2-3H,1H3
InChIKeyAPYDGRSKTTVHDG-UHFFFAOYSA-N
XLogP5.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 55.44
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione (CID 11786911) is 2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione is COc1c(Br)c(Br)c(Br)c(Br)c1OC1=CC(=O)C=C(Br)C1=O.
What is the InChIKey of 2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is APYDGRSKTTVHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Br5O4/c1-21-12-9(17)7(15)8(16)10(18)13(12)22-6-3-4(19)2-5(14)11(6)20/h2-3H,1H3.
What are the key properties of 2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione?
2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 624.70 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11786911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).