(2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one

C16H11BrO2 — CID 134151923

IUPAC(2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one
SMILESO=C1/C(=C/c2cccc(Br)c2)Cc2cc(O)ccc21
InChIInChI=1S/C16H11BrO2/c17-13-3-1-2-10(7-13)6-12-8-11-9-14(18)4-5-15(11)16(12)19/h1-7,9,18H,8H2/b12-6+
InChIKeyCECUPFJNMJEGAZ-WUXMJOGZSA-N
MW315.17 g/mol
LogP3.98
Rot. Bonds1

About (2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one

(2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one (PubChem CID 134151923) has the molecular formula C16H11BrO2 and a molecular weight of 315.17 g/mol. Its IUPAC name is (2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one
PubChem CID134151923
Molecular FormulaC16H11BrO2
Molecular Weight315.17 g/mol
Exact Mass313.99
IUPAC Name(2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one
SMILESO=C1/C(=C/c2cccc(Br)c2)Cc2cc(O)ccc21
InChIInChI=1S/C16H11BrO2/c17-13-3-1-2-10(7-13)6-12-8-11-9-14(18)4-5-15(11)16(12)19/h1-7,9,18H,8H2/b12-6+
InChIKeyCECUPFJNMJEGAZ-WUXMJOGZSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-9-fluorenone
CID 16139
2-Hydroxyfluoren-9-one
CID 81386
3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1H-inden-1-one
CID 10286462
5-Hydroxy-1-indanone
CID 233147
2,7-Dihydroxyfluoren-9-one
CID 4354181
6-Hydroxy-1-indanone
CID 7020659
3-(4-Bromophenyl)-1-(3-hydroxyphenyl)-2-propen-1-one
CID 6113109
6-Hydroxy-2-(4-hydroxy-phenyl)-3-methyl-inden-1-one
CID 10125282
5-Hydroxy-2-(4-hydroxy-phenyl)-3-phenyl-inden-1-one
CID 10125667
5-Hydroxy-2-(4-hydroxy-phenyl)-3-methyl-inden-1-one
CID 10214626
3-Bromo-5-hydroxy-2-(4-hydroxyphenyl)inden-1-one
CID 10215089
(2E)-5-hydroxy-2-[(3-hydroxyphenyl)methylidene]-3H-inden-1-one
CID 124115926

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one (CID 134151923) is (2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one is O=C1/C(=C/c2cccc(Br)c2)Cc2cc(O)ccc21.
What is the InChIKey of (2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one?
The InChIKey is CECUPFJNMJEGAZ-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H11BrO2/c17-13-3-1-2-10(7-13)6-12-8-11-9-14(18)4-5-15(11)16(12)19/h1-7,9,18H,8H2/b12-6+.
What are the key properties of (2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one?
(2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one has a molecular weight of 315.17 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-bromophenyl)methylidene]-5-hydroxy-3H-inden-1-one is sourced from PubChem (CID 134151923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).