2-bromo-2-(3-methoxyphenyl)propanoic acid

C10H11BrO3 — CID 19795685

IUPAC2-bromo-2-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(C(C)(Br)C(=O)O)c1
InChIInChI=1S/C10H11BrO3/c1-10(11,9(12)13)7-4-3-5-8(6-7)14-2/h3-6H,1-2H3,(H,12,13)
InChIKeyKINOASLDLONSND-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.39
Rot. Bonds3

About 2-bromo-2-(3-methoxyphenyl)propanoic acid

2-bromo-2-(3-methoxyphenyl)propanoic acid (PubChem CID 19795685) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 2-bromo-2-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-bromo-2-(3-methoxyphenyl)propanoic acid
PubChem CID19795685
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name2-bromo-2-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(C(C)(Br)C(=O)O)c1
InChIInChI=1S/C10H11BrO3/c1-10(11,9(12)13)7-4-3-5-8(6-7)14-2/h3-6H,1-2H3,(H,12,13)
InChIKeyKINOASLDLONSND-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-2-methylpropanedioic acid
CID 83536911
2-amino-2-(3-methoxyphenyl)propanoic acid
CID 4018837
(2R)-3-methoxy-2-(3-methoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 11085823
2-ethyl-2-(3-methoxyphenyl)propanedioic acid
CID 165450739
2-ethoxy-2-(3-methoxyphenyl)propanoic acid
CID 114987500
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093
2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid
CID 170564927
2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid
CID 114994834
2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 129319861
(2S)-2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393509
(1S)-1-(3-methoxyphenyl)-1-phenylethanol
CID 29415940
2-bromo-2-(3-fluorophenyl)propanoic acid
CID 67757500

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(3-methoxyphenyl)propanoic acid?
The IUPAC name of 2-bromo-2-(3-methoxyphenyl)propanoic acid (CID 19795685) is 2-bromo-2-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-bromo-2-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-bromo-2-(3-methoxyphenyl)propanoic acid is COc1cccc(C(C)(Br)C(=O)O)c1.
What is the InChIKey of 2-bromo-2-(3-methoxyphenyl)propanoic acid?
The InChIKey is KINOASLDLONSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-10(11,9(12)13)7-4-3-5-8(6-7)14-2/h3-6H,1-2H3,(H,12,13).
What are the key properties of 2-bromo-2-(3-methoxyphenyl)propanoic acid?
2-bromo-2-(3-methoxyphenyl)propanoic acid has a molecular weight of 259.10 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 19795685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).