3-(4-bromophenyl)prop-2-ynal

C9H5BrO — CID 11481206

IUPAC3-(4-bromophenyl)prop-2-ynal
SMILESO=CC#Cc1ccc(Br)cc1
InChIInChI=1S/C9H5BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H
InChIKeyZUIIJCOVKJJQKV-UHFFFAOYSA-N
MW209.04 g/mol
LogP2.00
Rot. Bonds

About 3-(4-bromophenyl)prop-2-ynal

3-(4-bromophenyl)prop-2-ynal (PubChem CID 11481206) has the molecular formula C9H5BrO and a molecular weight of 209.04 g/mol. Its IUPAC name is 3-(4-bromophenyl)prop-2-ynal.

Molecular Properties

Compound Name3-(4-bromophenyl)prop-2-ynal
PubChem CID11481206
Molecular FormulaC9H5BrO
Molecular Weight209.04 g/mol
Exact Mass207.95
IUPAC Name3-(4-bromophenyl)prop-2-ynal
SMILESO=CC#Cc1ccc(Br)cc1
InChIInChI=1S/C9H5BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H
InChIKeyZUIIJCOVKJJQKV-UHFFFAOYSA-N
XLogP2.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.04
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)prop-2-ynal?
The IUPAC name of 3-(4-bromophenyl)prop-2-ynal (CID 11481206) is 3-(4-bromophenyl)prop-2-ynal.
What is the SMILES notation for 3-(4-bromophenyl)prop-2-ynal?
The canonical SMILES for 3-(4-bromophenyl)prop-2-ynal is O=CC#Cc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)prop-2-ynal?
The InChIKey is ZUIIJCOVKJJQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H.
What are the key properties of 3-(4-bromophenyl)prop-2-ynal?
3-(4-bromophenyl)prop-2-ynal has a molecular weight of 209.04 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)prop-2-ynal is sourced from PubChem (CID 11481206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).