(2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone

C13H8Br2O3 — CID 46911010

IUPAC(2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C13H8Br2O3/c14-10-8(6-9(16)13(18)11(10)15)12(17)7-4-2-1-3-5-7/h1-6,16,18H
InChIKeyXVDJQTFJBGDHEK-UHFFFAOYSA-N
MW372.01 g/mol
LogP3.85
Rot. Bonds2

About (2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone

(2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone (PubChem CID 46911010) has the molecular formula C13H8Br2O3 and a molecular weight of 372.01 g/mol. Its IUPAC name is (2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name(2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone
PubChem CID46911010
Molecular FormulaC13H8Br2O3
Molecular Weight372.01 g/mol
Exact Mass369.88
IUPAC Name(2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C13H8Br2O3/c14-10-8(6-9(16)13(18)11(10)15)12(17)7-4-2-1-3-5-7/h1-6,16,18H
InChIKeyXVDJQTFJBGDHEK-UHFFFAOYSA-N
XLogP3.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.01
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone?
The IUPAC name of (2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone (CID 46911010) is (2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone.
What is the SMILES notation for (2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone?
The canonical SMILES for (2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone is O=C(c1ccccc1)c1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of (2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone?
The InChIKey is XVDJQTFJBGDHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2O3/c14-10-8(6-9(16)13(18)11(10)15)12(17)7-4-2-1-3-5-7/h1-6,16,18H.
What are the key properties of (2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone?
(2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone has a molecular weight of 372.01 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dibromo-4,5-dihydroxyphenyl)-phenylmethanone is sourced from PubChem (CID 46911010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).