2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid

C12H12BrNO3 — CID 134656278

IUPAC2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
SMILESN#CCCc1ccc(C(O)C(=O)O)cc1CBr
InChIInChI=1S/C12H12BrNO3/c13-7-10-6-9(11(15)12(16)17)4-3-8(10)2-1-5-14/h3-4,6,11,15H,1-2,7H2,(H,16,17)
InChIKeyAYMZLNYKKWYJKV-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.16
Rot. Bonds5

About 2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid

2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656278) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656278
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
SMILESN#CCCc1ccc(C(O)C(=O)O)cc1CBr
InChIInChI=1S/C12H12BrNO3/c13-7-10-6-9(11(15)12(16)17)4-3-8(10)2-1-5-14/h3-4,6,11,15H,1-2,7H2,(H,16,17)
InChIKeyAYMZLNYKKWYJKV-UHFFFAOYSA-N
XLogP2.16
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 135741022
2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657237
2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656109
3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656260
2-[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740690
2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657969
2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740687
2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656194
2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656277
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740698
2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656269

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid (CID 134656278) is 2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid is N#CCCc1ccc(C(O)C(=O)O)cc1CBr.
What is the InChIKey of 2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is AYMZLNYKKWYJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-7-10-6-9(11(15)12(16)17)4-3-8(10)2-1-5-14/h3-4,6,11,15H,1-2,7H2,(H,16,17).
What are the key properties of 2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 298.14 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).