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

C9H4BrO2- — CID 6947573

IUPAC3-(4-bromophenyl)prop-2-ynoate
SMILESO=C([O-])C#Cc1ccc(Br)cc1
InChIInChI=1S/C9H5BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,(H,11,12)/p-1
InChIKeyGZFOMZGALYVQDX-UHFFFAOYSA-M
MW224.03 g/mol
LogP0.55
Rot. Bonds

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

3-(4-bromophenyl)prop-2-ynoate (PubChem CID 6947573) has the molecular formula C9H4BrO2- and a molecular weight of 224.03 g/mol. Its IUPAC name is 3-(4-bromophenyl)prop-2-ynoate.

Molecular Properties

Compound Name3-(4-bromophenyl)prop-2-ynoate
PubChem CID6947573
Molecular FormulaC9H4BrO2-
Molecular Weight224.03 g/mol
Exact Mass222.94
IUPAC Name3-(4-bromophenyl)prop-2-ynoate
SMILESO=C([O-])C#Cc1ccc(Br)cc1
InChIInChI=1S/C9H5BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,(H,11,12)/p-1
InChIKeyGZFOMZGALYVQDX-UHFFFAOYSA-M
XLogP0.55
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.03
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-ynoate?
The IUPAC name of 3-(4-bromophenyl)prop-2-ynoate (CID 6947573) is 3-(4-bromophenyl)prop-2-ynoate.
What is the SMILES notation for 3-(4-bromophenyl)prop-2-ynoate?
The canonical SMILES for 3-(4-bromophenyl)prop-2-ynoate is O=C([O-])C#Cc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)prop-2-ynoate?
The InChIKey is GZFOMZGALYVQDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,(H,11,12)/p-1.
What are the key properties of 3-(4-bromophenyl)prop-2-ynoate?
3-(4-bromophenyl)prop-2-ynoate has a molecular weight of 224.03 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)prop-2-ynoate is sourced from PubChem (CID 6947573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).