2-(4-bromo-3,5-dimethylphenoxy)acetic acid

C10H11BrO3 — CID 12957625

IUPAC2-(4-bromo-3,5-dimethylphenoxy)acetic acid
SMILESCc1cc(OCC(=O)O)cc(C)c1Br
InChIInChI=1S/C10H11BrO3/c1-6-3-8(14-5-9(12)13)4-7(2)10(6)11/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyHKQCXCXXRURVHC-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.53
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylphenoxy)acetic acid

2-(4-bromo-3,5-dimethylphenoxy)acetic acid (PubChem CID 12957625) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)acetic acid
PubChem CID12957625
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)acetic acid
SMILESCc1cc(OCC(=O)O)cc(C)c1Br
InChIInChI=1S/C10H11BrO3/c1-6-3-8(14-5-9(12)13)4-7(2)10(6)11/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyHKQCXCXXRURVHC-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Acetic acid, (3-methylphenoxy)-
CID 74235
3,5-Xylyloxyacetic acid
CID 79405
2-[4-Bromo-2-(tert-butyl)phenoxy]acetic acid
CID 719761
(2-Bromo-4-methylphenoxy)acetic acid
CID 334083
2-(5-Bromobiphenyl-2-yloxy)acetic acid
CID 262282
2-(4-Bromo-2-methylphenoxy)acetic acid
CID 248359
2-[5-Bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid
CID 894165
2-(4-Bromo-2,6-dimethylphenoxy)acetic acid
CID 724836
3-(Bromomethyl)phenoxyacetic acid
CID 7010327
Methyl 2-(3-(bromomethyl)phenoxy)acetate
CID 17794125
2-(4-Bromo-2-ethylphenoxy)acetic acid
CID 734885
(2-Bromo-4-tert-butylphenoxy)acetic acid
CID 349875

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)acetic acid?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)acetic acid (CID 12957625) is 2-(4-bromo-3,5-dimethylphenoxy)acetic acid.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)acetic acid?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)acetic acid is Cc1cc(OCC(=O)O)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)acetic acid?
The InChIKey is HKQCXCXXRURVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-6-3-8(14-5-9(12)13)4-7(2)10(6)11/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)acetic acid?
2-(4-bromo-3,5-dimethylphenoxy)acetic acid has a molecular weight of 259.10 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)acetic acid is sourced from PubChem (CID 12957625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).