6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one

C16H9BrO6 — CID 71818954

IUPAC6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one
SMILESO=C(c1ccc(O)c(O)c1)c1cc2cc(Br)cc(O)c2oc1=O
InChIInChI=1S/C16H9BrO6/c17-9-3-8-4-10(16(22)23-15(8)13(20)6-9)14(21)7-1-2-11(18)12(19)5-7/h1-6,18-20H
InChIKeyOJNJAUWCSKAHHN-UHFFFAOYSA-N
MW377.15 g/mol
LogP2.90
Rot. Bonds2

About 6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one

6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one (PubChem CID 71818954) has the molecular formula C16H9BrO6 and a molecular weight of 377.15 g/mol. Its IUPAC name is 6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one.

Molecular Properties

Compound Name6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one
PubChem CID71818954
Molecular FormulaC16H9BrO6
Molecular Weight377.15 g/mol
Exact Mass375.96
IUPAC Name6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one
SMILESO=C(c1ccc(O)c(O)c1)c1cc2cc(Br)cc(O)c2oc1=O
InChIInChI=1S/C16H9BrO6/c17-9-3-8-4-10(16(22)23-15(8)13(20)6-9)14(21)7-1-2-11(18)12(19)5-7/h1-6,18-20H
InChIKeyOJNJAUWCSKAHHN-UHFFFAOYSA-N
XLogP2.90
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.15
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one?
The IUPAC name of 6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one (CID 71818954) is 6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one.
What is the SMILES notation for 6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one?
The canonical SMILES for 6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one is O=C(c1ccc(O)c(O)c1)c1cc2cc(Br)cc(O)c2oc1=O.
What is the InChIKey of 6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one?
The InChIKey is OJNJAUWCSKAHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrO6/c17-9-3-8-4-10(16(22)23-15(8)13(20)6-9)14(21)7-1-2-11(18)12(19)5-7/h1-6,18-20H.
What are the key properties of 6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one?
6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one has a molecular weight of 377.15 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one is sourced from PubChem (CID 71818954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).