3-(3-bromophenyl)prop-2-enal

C9H7BrO — CID 3429404

IUPAC3-(3-bromophenyl)prop-2-enal
SMILESO=CC=Cc1cccc(Br)c1
InChIInChI=1S/C9H7BrO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-7H
InChIKeyQICJGJJHIQBWJR-UHFFFAOYSA-N
MW211.06 g/mol
LogP2.66
Rot. Bonds2

About 3-(3-bromophenyl)prop-2-enal

3-(3-bromophenyl)prop-2-enal (PubChem CID 3429404) has the molecular formula C9H7BrO and a molecular weight of 211.06 g/mol. Its IUPAC name is 3-(3-bromophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(3-bromophenyl)prop-2-enal
PubChem CID3429404
Molecular FormulaC9H7BrO
Molecular Weight211.06 g/mol
Exact Mass209.97
IUPAC Name3-(3-bromophenyl)prop-2-enal
SMILESO=CC=Cc1cccc(Br)c1
InChIInChI=1S/C9H7BrO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-7H
InChIKeyQICJGJJHIQBWJR-UHFFFAOYSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.06
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-bromophenyl)prop-2-enal?
The IUPAC name of 3-(3-bromophenyl)prop-2-enal (CID 3429404) is 3-(3-bromophenyl)prop-2-enal.
What is the SMILES notation for 3-(3-bromophenyl)prop-2-enal?
The canonical SMILES for 3-(3-bromophenyl)prop-2-enal is O=CC=Cc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)prop-2-enal?
The InChIKey is QICJGJJHIQBWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-7H.
What are the key properties of 3-(3-bromophenyl)prop-2-enal?
3-(3-bromophenyl)prop-2-enal has a molecular weight of 211.06 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)prop-2-enal is sourced from PubChem (CID 3429404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).