2-(4-bromo-2-ethynylphenoxy)acetic acid

C10H7BrO3 — CID 138686811

IUPAC2-(4-bromo-2-ethynylphenoxy)acetic acid
SMILESC#Cc1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C10H7BrO3/c1-2-7-5-8(11)3-4-9(7)14-6-10(12)13/h1,3-5H,6H2,(H,12,13)
InChIKeyZYBPKYDKHIDXQK-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.89
Rot. Bonds3

About 2-(4-bromo-2-ethynylphenoxy)acetic acid

2-(4-bromo-2-ethynylphenoxy)acetic acid (PubChem CID 138686811) has the molecular formula C10H7BrO3 and a molecular weight of 255.07 g/mol. Its IUPAC name is 2-(4-bromo-2-ethynylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-ethynylphenoxy)acetic acid
PubChem CID138686811
Molecular FormulaC10H7BrO3
Molecular Weight255.07 g/mol
Exact Mass253.96
IUPAC Name2-(4-bromo-2-ethynylphenoxy)acetic acid
SMILESC#Cc1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C10H7BrO3/c1-2-7-5-8(11)3-4-9(7)14-6-10(12)13/h1,3-5H,6H2,(H,12,13)
InChIKeyZYBPKYDKHIDXQK-UHFFFAOYSA-N
XLogP1.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-bromo-2-ethynylphenoxy)acetate
CID 142605224
2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
CID 894151
4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene
CID 162788176
2-(5-bromo-2-ethylphenoxy)acetic acid
CID 151411352
2-[4-bromo-2-(nitrosomethyl)phenoxy]acetic acid
CID 91896517
5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile
CID 83146350
2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]acetic acid
CID 138684021
2-(4-bromo-2-cyclohexylphenoxy)acetic acid
CID 160908207
5-bromo-2-(2-cyclohexyl-2-oxoethoxy)benzonitrile
CID 115776936
5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 83136320
2-[[2-(2,4-dibromophenoxy)acetyl]amino]oxyacetic acid
CID 60668042
2-(4-bromo-2-cyanoanilino)oxyacetic acid
CID 114890291

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-ethynylphenoxy)acetic acid?
The IUPAC name of 2-(4-bromo-2-ethynylphenoxy)acetic acid (CID 138686811) is 2-(4-bromo-2-ethynylphenoxy)acetic acid.
What is the SMILES notation for 2-(4-bromo-2-ethynylphenoxy)acetic acid?
The canonical SMILES for 2-(4-bromo-2-ethynylphenoxy)acetic acid is C#Cc1cc(Br)ccc1OCC(=O)O.
What is the InChIKey of 2-(4-bromo-2-ethynylphenoxy)acetic acid?
The InChIKey is ZYBPKYDKHIDXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO3/c1-2-7-5-8(11)3-4-9(7)14-6-10(12)13/h1,3-5H,6H2,(H,12,13).
What are the key properties of 2-(4-bromo-2-ethynylphenoxy)acetic acid?
2-(4-bromo-2-ethynylphenoxy)acetic acid has a molecular weight of 255.07 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-ethynylphenoxy)acetic acid is sourced from PubChem (CID 138686811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).