methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate

C11H9BrO2 — CID 64534792

IUPACmethyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(Br)cc1C
InChIInChI=1S/C11H9BrO2/c1-8-7-10(12)5-3-9(8)4-6-11(13)14-2/h3,5,7H,1-2H3
InChIKeyFQUHCRYIHIHLNR-UHFFFAOYSA-N
MW253.09 g/mol
LogP2.28
Rot. Bonds

About methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate

methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate (PubChem CID 64534792) has the molecular formula C11H9BrO2 and a molecular weight of 253.09 g/mol. Its IUPAC name is methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate
PubChem CID64534792
Molecular FormulaC11H9BrO2
Molecular Weight253.09 g/mol
Exact Mass251.98
IUPAC Namemethyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(Br)cc1C
InChIInChI=1S/C11H9BrO2/c1-8-7-10(12)5-3-9(8)4-6-11(13)14-2/h3,5,7H,1-2H3
InChIKeyFQUHCRYIHIHLNR-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate
CID 103920576
4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene
CID 139153461
ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate
CID 165451931
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate
CID 170470523
methyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate
CID 46184738
(4-bromo-2-methylphenyl) prop-2-ynoate
CID 130622286
methyl 2-amino-2-(5-bromo-2-methylphenyl)acetate
CID 116856962
3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid
CID 63640259
methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643651
methyl 2-(5-bromo-2-methylphenyl)-2-(methylamino)acetate
CID 116857044
4-(5-bromo-2-methylphenyl)but-3-ynamide
CID 170474091

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate?
The IUPAC name of methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate (CID 64534792) is methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate is COC(=O)C#Cc1ccc(Br)cc1C.
What is the InChIKey of methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate?
The InChIKey is FQUHCRYIHIHLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2/c1-8-7-10(12)5-3-9(8)4-6-11(13)14-2/h3,5,7H,1-2H3.
What are the key properties of methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate?
methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate has a molecular weight of 253.09 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate is sourced from PubChem (CID 64534792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).