2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid

C11H10BrNO6 — CID 135741205

IUPAC2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid
SMILESO=C(CBr)Cc1cc([N+](=O)[O-])ccc1C(O)C(=O)O
InChIInChI=1S/C11H10BrNO6/c12-5-8(14)4-6-3-7(13(18)19)1-2-9(6)10(15)11(16)17/h1-3,10,15H,4-5H2,(H,16,17)
InChIKeyFLCRYRSOHKVXCW-UHFFFAOYSA-N
MW332.11 g/mol
LogP1.22
Rot. Bonds6

About 2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid

2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid (PubChem CID 135741205) has the molecular formula C11H10BrNO6 and a molecular weight of 332.11 g/mol. Its IUPAC name is 2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid
PubChem CID135741205
Molecular FormulaC11H10BrNO6
Molecular Weight332.11 g/mol
Exact Mass330.97
IUPAC Name2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid
SMILESO=C(CBr)Cc1cc([N+](=O)[O-])ccc1C(O)C(=O)O
InChIInChI=1S/C11H10BrNO6/c12-5-8(14)4-6-3-7(13(18)19)1-2-9(6)10(15)11(16)17/h1-3,10,15H,4-5H2,(H,16,17)
InChIKeyFLCRYRSOHKVXCW-UHFFFAOYSA-N
XLogP1.22
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid
CID 134657953
1-bromo-3-[2-(bromomethyl)-5-nitrophenyl]propan-2-one
CID 131513829
2-[2-(3-bromo-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135741144
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid
CID 134657937
2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid
CID 134657907
(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131292262
2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid
CID 134640741
2-[2-(3-bromo-2-oxopropyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657563
2-(2-ethoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 131861616
3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid
CID 91138136
2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656155

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid (CID 135741205) is 2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid is O=C(CBr)Cc1cc([N+](=O)[O-])ccc1C(O)C(=O)O.
What is the InChIKey of 2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid?
The InChIKey is FLCRYRSOHKVXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO6/c12-5-8(14)4-6-3-7(13(18)19)1-2-9(6)10(15)11(16)17/h1-3,10,15H,4-5H2,(H,16,17).
What are the key properties of 2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid?
2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid has a molecular weight of 332.11 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135741205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).