2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid

C12H10BrNO4 — CID 134656532

IUPAC2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid
SMILESN#Cc1ccc(CC(=O)CBr)cc1C(O)C(=O)O
InChIInChI=1S/C12H10BrNO4/c13-5-9(15)3-7-1-2-8(6-14)10(4-7)11(16)12(17)18/h1-2,4,11,16H,3,5H2,(H,17,18)
InChIKeyOLVGREKHQJLYGX-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.18
Rot. Bonds5

About 2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid

2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid (PubChem CID 134656532) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid
PubChem CID134656532
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid
SMILESN#Cc1ccc(CC(=O)CBr)cc1C(O)C(=O)O
InChIInChI=1S/C12H10BrNO4/c13-5-9(15)3-7-1-2-8(6-14)10(4-7)11(16)12(17)18/h1-2,4,11,16H,3,5H2,(H,17,18)
InChIKeyOLVGREKHQJLYGX-UHFFFAOYSA-N
XLogP1.18
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3-bromo-2-oxopropyl)-2-chlorophenyl]-2-hydroxyacetic acid
CID 134656010
2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 135741037
2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656155
4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile
CID 118812538
2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid
CID 134657953
2-[2-(3-bromo-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135741144
2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 134656961
2-[2-bromo-5-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656178
2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid
CID 135741205
2-[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740690
2-[2-(3-bromo-2-oxopropyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657563
5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile
CID 131377751

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid (CID 134656532) is 2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid is N#Cc1ccc(CC(=O)CBr)cc1C(O)C(=O)O.
What is the InChIKey of 2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid?
The InChIKey is OLVGREKHQJLYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c13-5-9(15)3-7-1-2-8(6-14)10(4-7)11(16)12(17)18/h1-2,4,11,16H,3,5H2,(H,17,18).
What are the key properties of 2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid?
2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid has a molecular weight of 312.12 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).