2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid

C12H10BrNO4 — CID 135740742

IUPAC2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Br)c1cccc(C#N)c1C(O)C(=O)O
InChIInChI=1S/C12H10BrNO4/c1-6(15)10(13)8-4-2-3-7(5-14)9(8)11(16)12(17)18/h2-4,10-11,16H,1H3,(H,17,18)
InChIKeyFODRWWNUWPUACY-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.70
Rot. Bonds4

About 2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid

2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid (PubChem CID 135740742) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid
PubChem CID135740742
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Br)c1cccc(C#N)c1C(O)C(=O)O
InChIInChI=1S/C12H10BrNO4/c1-6(15)10(13)8-4-2-3-7(5-14)9(8)11(16)12(17)18/h2-4,10-11,16H,1H3,(H,17,18)
InChIKeyFODRWWNUWPUACY-UHFFFAOYSA-N
XLogP1.70
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid (CID 135740742) is 2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid is CC(=O)C(Br)c1cccc(C#N)c1C(O)C(=O)O.
What is the InChIKey of 2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid?
The InChIKey is FODRWWNUWPUACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-6(15)10(13)8-4-2-3-7(5-14)9(8)11(16)12(17)18/h2-4,10-11,16H,1H3,(H,17,18).
What are the key properties of 2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid?
2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid has a molecular weight of 312.12 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135740742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).