(2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one

C16H11BrO — CID 5358072

IUPAC(2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2ccc(Br)cc2)Cc2ccccc21
InChIInChI=1S/C16H11BrO/c17-14-7-5-11(6-8-14)9-13-10-12-3-1-2-4-15(12)16(13)18/h1-9H,10H2/b13-9+
InChIKeyOXSRYCQUCRVPGD-UKTHLTGXSA-N
MW299.17 g/mol
LogP4.27
Rot. Bonds1

About (2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one

(2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one (PubChem CID 5358072) has the molecular formula C16H11BrO and a molecular weight of 299.17 g/mol. Its IUPAC name is (2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one
PubChem CID5358072
Molecular FormulaC16H11BrO
Molecular Weight299.17 g/mol
Exact Mass298.00
IUPAC Name(2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2ccc(Br)cc2)Cc2ccccc21
InChIInChI=1S/C16H11BrO/c17-14-7-5-11(6-8-14)9-13-10-12-3-1-2-4-15(12)16(13)18/h1-9H,10H2/b13-9+
InChIKeyOXSRYCQUCRVPGD-UKTHLTGXSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one (CID 5358072) is (2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one is O=C1/C(=C/c2ccc(Br)cc2)Cc2ccccc21.
What is the InChIKey of (2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one?
The InChIKey is OXSRYCQUCRVPGD-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H11BrO/c17-14-7-5-11(6-8-14)9-13-10-12-3-1-2-4-15(12)16(13)18/h1-9H,10H2/b13-9+.
What are the key properties of (2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one?
(2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one has a molecular weight of 299.17 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 5358072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).