prop-2-ynyl 3-(bromomethyl)benzoate

C11H9BrO2 — CID 82534112

IUPACprop-2-ynyl 3-(bromomethyl)benzoate
SMILESC#CCOC(=O)c1cccc(CBr)c1
InChIInChI=1S/C11H9BrO2/c1-2-6-14-11(13)10-5-3-4-9(7-10)8-12/h1,3-5,7H,6,8H2
InChIKeyBHAGKICMTGYAAO-UHFFFAOYSA-N
MW253.09 g/mol
LogP2.37
Rot. Bonds3

About prop-2-ynyl 3-(bromomethyl)benzoate

prop-2-ynyl 3-(bromomethyl)benzoate (PubChem CID 82534112) has the molecular formula C11H9BrO2 and a molecular weight of 253.09 g/mol. Its IUPAC name is prop-2-ynyl 3-(bromomethyl)benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-(bromomethyl)benzoate
PubChem CID82534112
Molecular FormulaC11H9BrO2
Molecular Weight253.09 g/mol
Exact Mass251.98
IUPAC Nameprop-2-ynyl 3-(bromomethyl)benzoate
SMILESC#CCOC(=O)c1cccc(CBr)c1
InChIInChI=1S/C11H9BrO2/c1-2-6-14-11(13)10-5-3-4-9(7-10)8-12/h1,3-5,7H,6,8H2
InChIKeyBHAGKICMTGYAAO-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 3-(3-aminopropoxymethyl)benzoate
CID 82534084
1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
CID 141311973
prop-2-ynyl 3-(ethylamino)benzoate
CID 82534182
prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate
CID 91681581
prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate
CID 91683305
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate
CID 10688979
(2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride
CID 155254862
sodium 3-(bromomethyl)benzoate
CID 102001976
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
2-bromoethyl 3-(fluoromethyl)benzoate
CID 174485566
prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate
CID 91681572
prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82534103

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-(bromomethyl)benzoate?
The IUPAC name of prop-2-ynyl 3-(bromomethyl)benzoate (CID 82534112) is prop-2-ynyl 3-(bromomethyl)benzoate.
What is the SMILES notation for prop-2-ynyl 3-(bromomethyl)benzoate?
The canonical SMILES for prop-2-ynyl 3-(bromomethyl)benzoate is C#CCOC(=O)c1cccc(CBr)c1.
What is the InChIKey of prop-2-ynyl 3-(bromomethyl)benzoate?
The InChIKey is BHAGKICMTGYAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2/c1-2-6-14-11(13)10-5-3-4-9(7-10)8-12/h1,3-5,7H,6,8H2.
What are the key properties of prop-2-ynyl 3-(bromomethyl)benzoate?
prop-2-ynyl 3-(bromomethyl)benzoate has a molecular weight of 253.09 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-(bromomethyl)benzoate is sourced from PubChem (CID 82534112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).