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

C10H7BrO2 — CID 825797

IUPACmethyl 3-(4-bromophenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(Br)cc1
InChIInChI=1S/C10H7BrO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,1H3
InChIKeyWNFQGEHRFXJKKS-UHFFFAOYSA-N
MW239.07 g/mol
LogP1.97
Rot. Bonds

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

methyl 3-(4-bromophenyl)prop-2-ynoate (PubChem CID 825797) has the molecular formula C10H7BrO2 and a molecular weight of 239.07 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)prop-2-ynoate
PubChem CID825797
Molecular FormulaC10H7BrO2
Molecular Weight239.07 g/mol
Exact Mass237.96
IUPAC Namemethyl 3-(4-bromophenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(Br)cc1
InChIInChI=1S/C10H7BrO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,1H3
InChIKeyWNFQGEHRFXJKKS-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 51.97
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 methyl 3-(4-bromophenyl)prop-2-ynoate?
The IUPAC name of methyl 3-(4-bromophenyl)prop-2-ynoate (CID 825797) is methyl 3-(4-bromophenyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(4-bromophenyl)prop-2-ynoate is COC(=O)C#Cc1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)prop-2-ynoate?
The InChIKey is WNFQGEHRFXJKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,1H3.
What are the key properties of methyl 3-(4-bromophenyl)prop-2-ynoate?
methyl 3-(4-bromophenyl)prop-2-ynoate has a molecular weight of 239.07 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)prop-2-ynoate is sourced from PubChem (CID 825797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).