(3-bromophenyl)methyl prop-2-ynoate

C10H7BrO2 — CID 175311975

IUPAC(3-bromophenyl)methyl prop-2-ynoate
SMILESC#CC(=O)OCc1cccc(Br)c1
InChIInChI=1S/C10H7BrO2/c1-2-10(12)13-7-8-4-3-5-9(11)6-8/h1,3-6H,7H2
InChIKeyDTRZJFGQBIKTEI-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.13
Rot. Bonds2

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

(3-bromophenyl)methyl prop-2-ynoate (PubChem CID 175311975) has the molecular formula C10H7BrO2 and a molecular weight of 239.07 g/mol. Its IUPAC name is (3-bromophenyl)methyl prop-2-ynoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl prop-2-ynoate
PubChem CID175311975
Molecular FormulaC10H7BrO2
Molecular Weight239.07 g/mol
Exact Mass237.96
IUPAC Name(3-bromophenyl)methyl prop-2-ynoate
SMILESC#CC(=O)OCc1cccc(Br)c1
InChIInChI=1S/C10H7BrO2/c1-2-10(12)13-7-8-4-3-5-9(11)6-8/h1,3-6H,7H2
InChIKeyDTRZJFGQBIKTEI-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
(3-bromophenyl)methyl (2R)-2-aminobutanoate
CID 82823732
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
(3-bromophenyl)methyl 3-amino-3-methylbutanoate
CID 82824054
(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444
(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate
CID 113353141
prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate
CID 91683305
1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one
CID 82827323
(3-bromophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7209518
(3-bromophenyl)methyl 2-sulfanylbenzoate
CID 107018986
(3-bromophenyl)methyl 2-aminopentanoate
CID 82824771

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl prop-2-ynoate?
The IUPAC name of (3-bromophenyl)methyl prop-2-ynoate (CID 175311975) is (3-bromophenyl)methyl prop-2-ynoate.
What is the SMILES notation for (3-bromophenyl)methyl prop-2-ynoate?
The canonical SMILES for (3-bromophenyl)methyl prop-2-ynoate is C#CC(=O)OCc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)methyl prop-2-ynoate?
The InChIKey is DTRZJFGQBIKTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2/c1-2-10(12)13-7-8-4-3-5-9(11)6-8/h1,3-6H,7H2.
What are the key properties of (3-bromophenyl)methyl prop-2-ynoate?
(3-bromophenyl)methyl prop-2-ynoate has a molecular weight of 239.07 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl prop-2-ynoate is sourced from PubChem (CID 175311975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).