2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid

C13H11BrO3 — CID 69228265

IUPAC2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid
SMILESO=C(O)COc1ccc2cc(CBr)ccc2c1
InChIInChI=1S/C13H11BrO3/c14-7-9-1-2-11-6-12(17-8-13(15)16)4-3-10(11)5-9/h1-6H,7-8H2,(H,15,16)
InChIKeyCACJVIPBIZMLOW-UHFFFAOYSA-N
MW295.13 g/mol
LogP3.20
Rot. Bonds4

About 2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid

2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid (PubChem CID 69228265) has the molecular formula C13H11BrO3 and a molecular weight of 295.13 g/mol. Its IUPAC name is 2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid
PubChem CID69228265
Molecular FormulaC13H11BrO3
Molecular Weight295.13 g/mol
Exact Mass293.99
IUPAC Name2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid
SMILESO=C(O)COc1ccc2cc(CBr)ccc2c1
InChIInChI=1S/C13H11BrO3/c14-7-9-1-2-11-6-12(17-8-13(15)16)4-3-10(11)5-9/h1-6H,7-8H2,(H,15,16)
InChIKeyCACJVIPBIZMLOW-UHFFFAOYSA-N
XLogP3.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(7-chloronaphthalen-2-yl)oxyacetic acid
CID 154365176
2-[4-(phosphanylmethyl)phenoxy]acetic acid
CID 144578050
2-(4-bromo-3-chlorophenoxy)acetic acid
CID 22633682
2-(3-bromo-4-fluorophenoxy)acetic acid
CID 83231542
2-(5-formyl-6-hydroxynaphthalen-2-yl)oxyacetic acid
CID 88947014
ethane;2-(3-fluoro-4-methylphenoxy)acetic acid
CID 155714293
2-phenazin-2-yloxyacetic acid
CID 97034009
2-(4-bromo-3-ethylphenoxy)acetic acid
CID 14207512
5-(carboxymethoxy)-2-[2-(carboxymethoxy)ethoxy]benzoic acid
CID 59205623
2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid
CID 122375975
ethane;2-(4-sulfanylphenoxy)acetic acid
CID 69456856
2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid
CID 123845855

Frequently Asked Questions

What is the IUPAC name of 2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid?
The IUPAC name of 2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid (CID 69228265) is 2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid?
The canonical SMILES for 2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid is O=C(O)COc1ccc2cc(CBr)ccc2c1.
What is the InChIKey of 2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid?
The InChIKey is CACJVIPBIZMLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3/c14-7-9-1-2-11-6-12(17-8-13(15)16)4-3-10(11)5-9/h1-6H,7-8H2,(H,15,16).
What are the key properties of 2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid?
2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid has a molecular weight of 295.13 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid is sourced from PubChem (CID 69228265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).