3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal

C13H9BrOS — CID 79330777

IUPAC3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal
SMILESO=CC=Cc1ccc(-c2cccc(Br)c2)s1
InChIInChI=1S/C13H9BrOS/c14-11-4-1-3-10(9-11)13-7-6-12(16-13)5-2-8-15/h1-9H
InChIKeyHRXGXYOMRYQFHP-UHFFFAOYSA-N
MW293.19 g/mol
LogP4.39
Rot. Bonds3

About 3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal

3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal (PubChem CID 79330777) has the molecular formula C13H9BrOS and a molecular weight of 293.19 g/mol. Its IUPAC name is 3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal.

Molecular Properties

Compound Name3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal
PubChem CID79330777
Molecular FormulaC13H9BrOS
Molecular Weight293.19 g/mol
Exact Mass291.96
IUPAC Name3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal
SMILESO=CC=Cc1ccc(-c2cccc(Br)c2)s1
InChIInChI=1S/C13H9BrOS/c14-11-4-1-3-10(9-11)13-7-6-12(16-13)5-2-8-15/h1-9H
InChIKeyHRXGXYOMRYQFHP-UHFFFAOYSA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal?
The IUPAC name of 3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal (CID 79330777) is 3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal.
What is the SMILES notation for 3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal?
The canonical SMILES for 3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal is O=CC=Cc1ccc(-c2cccc(Br)c2)s1.
What is the InChIKey of 3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal?
The InChIKey is HRXGXYOMRYQFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrOS/c14-11-4-1-3-10(9-11)13-7-6-12(16-13)5-2-8-15/h1-9H.
What are the key properties of 3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal?
3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal has a molecular weight of 293.19 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromophenyl)thiophen-2-yl]prop-2-enal is sourced from PubChem (CID 79330777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).