(2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone

C13H7Br3O5 — CID 56928727

IUPAC(2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone
SMILESO=C(c1cc(O)c(O)cc1Br)c1cc(Br)c(O)c(O)c1Br
InChIInChI=1S/C13H7Br3O5/c14-6-3-9(18)8(17)2-4(6)11(19)5-1-7(15)12(20)13(21)10(5)16/h1-3,17-18,20-21H
InChIKeyNZPMPJQPWJWUJJ-UHFFFAOYSA-N
MW482.91 g/mol
LogP4.03
Rot. Bonds2

About (2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone

(2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone (PubChem CID 56928727) has the molecular formula C13H7Br3O5 and a molecular weight of 482.91 g/mol. Its IUPAC name is (2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name(2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone
PubChem CID56928727
Molecular FormulaC13H7Br3O5
Molecular Weight482.91 g/mol
Exact Mass479.78
IUPAC Name(2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone
SMILESO=C(c1cc(O)c(O)cc1Br)c1cc(Br)c(O)c(O)c1Br
InChIInChI=1S/C13H7Br3O5/c14-6-3-9(18)8(17)2-4(6)11(19)5-1-7(15)12(20)13(21)10(5)16/h1-3,17-18,20-21H
InChIKeyNZPMPJQPWJWUJJ-UHFFFAOYSA-N
XLogP4.03
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.91
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone?
The IUPAC name of (2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone (CID 56928727) is (2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone.
What is the SMILES notation for (2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone?
The canonical SMILES for (2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone is O=C(c1cc(O)c(O)cc1Br)c1cc(Br)c(O)c(O)c1Br.
What is the InChIKey of (2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone?
The InChIKey is NZPMPJQPWJWUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br3O5/c14-6-3-9(18)8(17)2-4(6)11(19)5-1-7(15)12(20)13(21)10(5)16/h1-3,17-18,20-21H.
What are the key properties of (2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone?
(2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone has a molecular weight of 482.91 g/mol, XLogP of 4.03, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dihydroxyphenyl)-(2,5-dibromo-3,4-dihydroxyphenyl)methanone is sourced from PubChem (CID 56928727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).