2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid

C11H10BrNO3 — CID 134656194

IUPAC2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
SMILESN#CCCc1ccc(Br)cc1C(O)C(=O)O
InChIInChI=1S/C11H10BrNO3/c12-8-4-3-7(2-1-5-13)9(6-8)10(14)11(15)16/h3-4,6,10,14H,1-2H2,(H,15,16)
InChIKeyUDJUCHLMUWAKSP-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.02
Rot. Bonds4

About 2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid

2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656194) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656194
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
SMILESN#CCCc1ccc(Br)cc1C(O)C(=O)O
InChIInChI=1S/C11H10BrNO3/c12-8-4-3-7(2-1-5-13)9(6-8)10(14)11(15)16/h3-4,6,10,14H,1-2H2,(H,15,16)
InChIKeyUDJUCHLMUWAKSP-UHFFFAOYSA-N
XLogP2.02
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740690
2-[5-bromo-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740676
2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656278
2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657237
2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 135741022
2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656109
3-(2,4-dibromophenyl)propanenitrile
CID 130849620
2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 119000084
2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656204
2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657969
2-(5-bromo-2-hydrazinylphenyl)-2-hydroxyacetic acid
CID 131011158
2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118828004

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid (CID 134656194) is 2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid is N#CCCc1ccc(Br)cc1C(O)C(=O)O.
What is the InChIKey of 2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is UDJUCHLMUWAKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c12-8-4-3-7(2-1-5-13)9(6-8)10(14)11(15)16/h3-4,6,10,14H,1-2H2,(H,15,16).
What are the key properties of 2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 284.11 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).