8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

C15H9BrO7 — CID 56617277

IUPAC8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(Br)c(O)cc(O)c12
InChIInChI=1S/C15H9BrO7/c16-11-9(20)4-8(19)10-12(21)13(22)14(23-15(10)11)5-1-2-6(17)7(18)3-5/h1-4,17-20,22H
InChIKeyVVDGZNCCJOUXMD-UHFFFAOYSA-N
MW381.13 g/mol
LogP2.75
Rot. Bonds1

About 8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one (PubChem CID 56617277) has the molecular formula C15H9BrO7 and a molecular weight of 381.13 g/mol. Its IUPAC name is 8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one.

Molecular Properties

Compound Name8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
PubChem CID56617277
Molecular FormulaC15H9BrO7
Molecular Weight381.13 g/mol
Exact Mass379.95
IUPAC Name8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(Br)c(O)cc(O)c12
InChIInChI=1S/C15H9BrO7/c16-11-9(20)4-8(19)10-12(21)13(22)14(23-15(10)11)5-1-2-6(17)7(18)3-5/h1-4,17-20,22H
InChIKeyVVDGZNCCJOUXMD-UHFFFAOYSA-N
XLogP2.75
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.13
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
CID 5280647
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one
CID 46913430
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one
CID 118720185
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
CID 44578210
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 90744052
3,5,7,8-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 15907673
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?
The IUPAC name of 8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one (CID 56617277) is 8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one.
What is the SMILES notation for 8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?
The canonical SMILES for 8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one is O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(Br)c(O)cc(O)c12.
What is the InChIKey of 8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?
The InChIKey is VVDGZNCCJOUXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrO7/c16-11-9(20)4-8(19)10-12(21)13(22)14(23-15(10)11)5-1-2-6(17)7(18)3-5/h1-4,17-20,22H.
What are the key properties of 8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?
8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one has a molecular weight of 381.13 g/mol, XLogP of 2.75, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one is sourced from PubChem (CID 56617277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).