2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid

C11H13BrO3 — CID 89264149

IUPAC2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid
SMILESCc1cc(CBr)cc(OC(C)C(=O)O)c1
InChIInChI=1S/C11H13BrO3/c1-7-3-9(6-12)5-10(4-7)15-8(2)11(13)14/h3-5,8H,6H2,1-2H3,(H,13,14)
InChIKeySXBPFNDKVDDPDV-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.74
Rot. Bonds4

About 2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid

2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid (PubChem CID 89264149) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid
PubChem CID89264149
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid
SMILESCc1cc(CBr)cc(OC(C)C(=O)O)c1
InChIInChI=1S/C11H13BrO3/c1-7-3-9(6-12)5-10(4-7)15-8(2)11(13)14/h3-5,8H,6H2,1-2H3,(H,13,14)
InChIKeySXBPFNDKVDDPDV-UHFFFAOYSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.74
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

(2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid
CID 89285699
2-(3-fluoro-5-methylphenoxy)propanoic acid
CID 155818587
1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene
CID 53359201
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
2-[4-(4-methylphenyl)phenoxy]propanoic acid
CID 16769111
(2R)-2-(3-bromo-4-methylphenoxy)propanoic acid
CID 130962484
2-(3-bromo-4-methylphenoxy)propanoic acid
CID 131031677
1-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-5-[[3-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-[(3-methyl-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene
CID 58661558
(2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid
CID 92960697
(2R)-2-(3,5-dimethylphenoxy)butanoic acid
CID 7016341
methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate
CID 86674593
(2R)-2-(3,5-dimethylphenoxy)-N,N-diethylpropanamide
CID 9173438

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid?
The IUPAC name of 2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid (CID 89264149) is 2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid?
The canonical SMILES for 2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid is Cc1cc(CBr)cc(OC(C)C(=O)O)c1.
What is the InChIKey of 2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid?
The InChIKey is SXBPFNDKVDDPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-7-3-9(6-12)5-10(4-7)15-8(2)11(13)14/h3-5,8H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid?
2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid has a molecular weight of 273.13 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid is sourced from PubChem (CID 89264149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).