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

C11H10BrNO6 — CID 135740981

IUPAC2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Br)c1cccc([N+](=O)[O-])c1C(O)C(=O)O
InChIInChI=1S/C11H10BrNO6/c1-5(14)9(12)6-3-2-4-7(13(18)19)8(6)10(15)11(16)17/h2-4,9-10,15H,1H3,(H,16,17)
InChIKeyXUNJMJYBHKQIQY-UHFFFAOYSA-N
MW332.11 g/mol
LogP1.74
Rot. Bonds5

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

2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid (PubChem CID 135740981) has the molecular formula C11H10BrNO6 and a molecular weight of 332.11 g/mol. Its IUPAC name is 2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid
PubChem CID135740981
Molecular FormulaC11H10BrNO6
Molecular Weight332.11 g/mol
Exact Mass330.97
IUPAC Name2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Br)c1cccc([N+](=O)[O-])c1C(O)C(=O)O
InChIInChI=1S/C11H10BrNO6/c1-5(14)9(12)6-3-2-4-7(13(18)19)8(6)10(15)11(16)17/h2-4,9-10,15H,1H3,(H,16,17)
InChIKeyXUNJMJYBHKQIQY-UHFFFAOYSA-N
XLogP1.74
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 51.74
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-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid
CID 135740742
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid
CID 118813949
1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one
CID 134615852
2-[2-(1-bromo-2-oxopropyl)-3-cyanophenyl]-2-hydroxyacetic acid
CID 134656593
1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one
CID 131270198
1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one
CID 131513839
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469
2-(3-fluoro-2-methyl-6-nitrophenyl)-2-hydroxyacetic acid
CID 131557302
2-(dimethylamino)-2-(2-nitrophenyl)acetic acid
CID 84749158
2-(2-nitrophenyl)propanedioic acid
CID 18413218
(1R)-1-(2-bromo-6-nitrophenyl)ethanol
CID 125183611

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid (CID 135740981) is 2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid is CC(=O)C(Br)c1cccc([N+](=O)[O-])c1C(O)C(=O)O.
What is the InChIKey of 2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid?
The InChIKey is XUNJMJYBHKQIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO6/c1-5(14)9(12)6-3-2-4-7(13(18)19)8(6)10(15)11(16)17/h2-4,9-10,15H,1H3,(H,16,17).
What are the key properties of 2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid?
2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid has a molecular weight of 332.11 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135740981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).