(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one

C17H11BrO4 — CID 24583148

IUPAC(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one
SMILESO=C1/C(=C\c2cc3c(cc2Br)OCO3)Cc2c(O)cccc21
InChIInChI=1S/C17H11BrO4/c18-13-7-16-15(21-8-22-16)6-9(13)4-10-5-12-11(17(10)20)2-1-3-14(12)19/h1-4,6-7,19H,5,8H2/b10-4-
InChIKeyBUUQOXGPKPJBQH-WMZJFQQLSA-N
MW359.18 g/mol
LogP3.71
Rot. Bonds1

About (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one

(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one (PubChem CID 24583148) has the molecular formula C17H11BrO4 and a molecular weight of 359.18 g/mol. Its IUPAC name is (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one
PubChem CID24583148
Molecular FormulaC17H11BrO4
Molecular Weight359.18 g/mol
Exact Mass357.98
IUPAC Name(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one
SMILESO=C1/C(=C\c2cc3c(cc2Br)OCO3)Cc2c(O)cccc21
InChIInChI=1S/C17H11BrO4/c18-13-7-16-15(21-8-22-16)6-9(13)4-10-5-12-11(17(10)20)2-1-3-14(12)19/h1-4,6-7,19H,5,8H2/b10-4-
InChIKeyBUUQOXGPKPJBQH-WMZJFQQLSA-N
XLogP3.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one?
The IUPAC name of (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one (CID 24583148) is (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one?
The canonical SMILES for (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one is O=C1/C(=C\c2cc3c(cc2Br)OCO3)Cc2c(O)cccc21.
What is the InChIKey of (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one?
The InChIKey is BUUQOXGPKPJBQH-WMZJFQQLSA-N. The full InChI is InChI=1S/C17H11BrO4/c18-13-7-16-15(21-8-22-16)6-9(13)4-10-5-12-11(17(10)20)2-1-3-14(12)19/h1-4,6-7,19H,5,8H2/b10-4-.
What are the key properties of (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one?
(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one has a molecular weight of 359.18 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one is sourced from PubChem (CID 24583148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).