(2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone

C14H9Br3O3 — CID 145336946

IUPAC(2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone
SMILESCc1ccc(Br)c(C(=O)c2c(O)c(O)cc(Br)c2Br)c1
InChIInChI=1S/C14H9Br3O3/c1-6-2-3-8(15)7(4-6)13(19)11-12(17)9(16)5-10(18)14(11)20/h2-5,18,20H,1H3
InChIKeyBGHDPDALAJXEGO-UHFFFAOYSA-N
MW464.94 g/mol
LogP4.92
Rot. Bonds2

About (2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone

(2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone (PubChem CID 145336946) has the molecular formula C14H9Br3O3 and a molecular weight of 464.94 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone
PubChem CID145336946
Molecular FormulaC14H9Br3O3
Molecular Weight464.94 g/mol
Exact Mass461.81
IUPAC Name(2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone
SMILESCc1ccc(Br)c(C(=O)c2c(O)c(O)cc(Br)c2Br)c1
InChIInChI=1S/C14H9Br3O3/c1-6-2-3-8(15)7(4-6)13(19)11-12(17)9(16)5-10(18)14(11)20/h2-5,18,20H,1H3
InChIKeyBGHDPDALAJXEGO-UHFFFAOYSA-N
XLogP4.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 54.92
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-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone (CID 145336946) is (2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone is Cc1ccc(Br)c(C(=O)c2c(O)c(O)cc(Br)c2Br)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone?
The InChIKey is BGHDPDALAJXEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3O3/c1-6-2-3-8(15)7(4-6)13(19)11-12(17)9(16)5-10(18)14(11)20/h2-5,18,20H,1H3.
What are the key properties of (2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone?
(2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone has a molecular weight of 464.94 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone is sourced from PubChem (CID 145336946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).