2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid

C11H12Br2O2 — CID 134625365

IUPAC2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CCCBr)c(Br)c1
InChIInChI=1S/C11H12Br2O2/c12-5-1-2-9-4-3-8(6-10(9)13)7-11(14)15/h3-4,6H,1-2,5,7H2,(H,14,15)
InChIKeyAAJHTDAFWTZGAK-UHFFFAOYSA-N
MW336.02 g/mol
LogP3.40
Rot. Bonds5

About 2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid

2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid (PubChem CID 134625365) has the molecular formula C11H12Br2O2 and a molecular weight of 336.02 g/mol. Its IUPAC name is 2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid
PubChem CID134625365
Molecular FormulaC11H12Br2O2
Molecular Weight336.02 g/mol
Exact Mass333.92
IUPAC Name2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CCCBr)c(Br)c1
InChIInChI=1S/C11H12Br2O2/c12-5-1-2-9-4-3-8(6-10(9)13)7-11(14)15/h3-4,6H,1-2,5,7H2,(H,14,15)
InChIKeyAAJHTDAFWTZGAK-UHFFFAOYSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[3-bromo-4-(3-bromopropyl)phenyl]acetic 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

[3-bromo-4-(3-bromopropyl)phenyl]methanol
CID 134625359
2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid
CID 134627858
2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 117480206
2-bromo-1-(3-bromopropyl)-4-fluorobenzene
CID 62604582
2-(3-bromo-4-tert-butylphenyl)acetic acid
CID 84809323
2-[3-(bromomethyl)-4-fluorophenyl]acetic acid
CID 99769915
2-bromo-4-(3-bromopropyl)benzoyl chloride
CID 134619218
3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid
CID 84710394
2-(3-bromo-4-ethylsulfonylphenyl)acetic acid
CID 105424912
2-bromo-1-(3-bromopropyl)-4-(difluoromethoxy)benzene
CID 134625353
[4-(3-aminopropyl)-3-bromophenyl]methanol
CID 84802538
2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid
CID 176900475

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid?
The IUPAC name of 2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid (CID 134625365) is 2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid is O=C(O)Cc1ccc(CCCBr)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid?
The InChIKey is AAJHTDAFWTZGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O2/c12-5-1-2-9-4-3-8(6-10(9)13)7-11(14)15/h3-4,6H,1-2,5,7H2,(H,14,15).
What are the key properties of 2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid?
2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid has a molecular weight of 336.02 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid is sourced from PubChem (CID 134625365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).