(2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one

C15H11BrOS — CID 2697146

IUPAC(2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccc(Br)s2)CCc2ccccc21
InChIInChI=1S/C15H11BrOS/c16-14-8-7-12(18-14)9-11-6-5-10-3-1-2-4-13(10)15(11)17/h1-4,7-9H,5-6H2/b11-9+
InChIKeyWYKMHHRRLCPPIW-PKNBQFBNSA-N
MW319.22 g/mol
LogP4.72
Rot. Bonds1

About (2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 2697146) has the molecular formula C15H11BrOS and a molecular weight of 319.22 g/mol. Its IUPAC name is (2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID2697146
Molecular FormulaC15H11BrOS
Molecular Weight319.22 g/mol
Exact Mass317.97
IUPAC Name(2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccc(Br)s2)CCc2ccccc21
InChIInChI=1S/C15H11BrOS/c16-14-8-7-12(18-14)9-11-6-5-10-3-1-2-4-13(10)15(11)17/h1-4,7-9H,5-6H2/b11-9+
InChIKeyWYKMHHRRLCPPIW-PKNBQFBNSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one (CID 2697146) is (2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2ccc(Br)s2)CCc2ccccc21.
What is the InChIKey of (2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is WYKMHHRRLCPPIW-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H11BrOS/c16-14-8-7-12(18-14)9-11-6-5-10-3-1-2-4-13(10)15(11)17/h1-4,7-9H,5-6H2/b11-9+.
What are the key properties of (2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 319.22 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 2697146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).