(4-bromo-2-methylphenyl) prop-2-ynoate

C10H7BrO2 — CID 130622286

IUPAC(4-bromo-2-methylphenyl) prop-2-ynoate
SMILESC#CC(=O)Oc1ccc(Br)cc1C
InChIInChI=1S/C10H7BrO2/c1-3-10(12)13-9-5-4-8(11)6-7(9)2/h1,4-6H,2H3
InChIKeyWFXROIRSNNVFAR-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.30
Rot. Bonds1

About (4-bromo-2-methylphenyl) prop-2-ynoate

(4-bromo-2-methylphenyl) prop-2-ynoate (PubChem CID 130622286) has the molecular formula C10H7BrO2 and a molecular weight of 239.07 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl) prop-2-ynoate.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl) prop-2-ynoate
PubChem CID130622286
Molecular FormulaC10H7BrO2
Molecular Weight239.07 g/mol
Exact Mass237.96
IUPAC Name(4-bromo-2-methylphenyl) prop-2-ynoate
SMILESC#CC(=O)Oc1ccc(Br)cc1C
InChIInChI=1S/C10H7BrO2/c1-3-10(12)13-9-5-4-8(11)6-7(9)2/h1,4-6H,2H3
InChIKeyWFXROIRSNNVFAR-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-methylphenyl) N-ethylcarbamate
CID 54003233
O-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate
CID 59715418
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169
(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid
CID 42316822
2-(4-bromo-2-methylphenoxy)acetamide
CID 803456
O-(4-bromo-2-methylphenyl)hydroxylamine
CID 130500330
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
1-[4-(4-bromo-2-methylphenoxy)-3-fluorophenyl]ethanone
CID 63532817
(3R)-3-(4-bromo-2-methylphenoxy)butanoic acid
CID 103548018
methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate
CID 64534792
[4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate
CID 139838811
(4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012119

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl) prop-2-ynoate?
The IUPAC name of (4-bromo-2-methylphenyl) prop-2-ynoate (CID 130622286) is (4-bromo-2-methylphenyl) prop-2-ynoate.
What is the SMILES notation for (4-bromo-2-methylphenyl) prop-2-ynoate?
The canonical SMILES for (4-bromo-2-methylphenyl) prop-2-ynoate is C#CC(=O)Oc1ccc(Br)cc1C.
What is the InChIKey of (4-bromo-2-methylphenyl) prop-2-ynoate?
The InChIKey is WFXROIRSNNVFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2/c1-3-10(12)13-9-5-4-8(11)6-7(9)2/h1,4-6H,2H3.
What are the key properties of (4-bromo-2-methylphenyl) prop-2-ynoate?
(4-bromo-2-methylphenyl) prop-2-ynoate has a molecular weight of 239.07 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl) prop-2-ynoate is sourced from PubChem (CID 130622286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).