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

C11H10BrNO6 — CID 134657953

IUPAC2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid
SMILESO=C(CBr)Cc1ccc(C(O)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrNO6/c12-5-7(14)3-6-1-2-8(10(15)11(16)17)9(4-6)13(18)19/h1-2,4,10,15H,3,5H2,(H,16,17)
InChIKeyNOCLUFQFCMTQSO-UHFFFAOYSA-N
MW332.11 g/mol
LogP1.22
Rot. Bonds6

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

2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid (PubChem CID 134657953) has the molecular formula C11H10BrNO6 and a molecular weight of 332.11 g/mol. Its IUPAC name is 2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid
PubChem CID134657953
Molecular FormulaC11H10BrNO6
Molecular Weight332.11 g/mol
Exact Mass330.97
IUPAC Name2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid
SMILESO=C(CBr)Cc1ccc(C(O)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrNO6/c12-5-7(14)3-6-1-2-8(10(15)11(16)17)9(4-6)13(18)19/h1-2,4,10,15H,3,5H2,(H,16,17)
InChIKeyNOCLUFQFCMTQSO-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-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656155
1-bromo-3-[3-(bromomethyl)-4-nitrophenyl]propan-2-one
CID 131512960
2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid
CID 135741205
(2R)-2-(4-bromo-2-nitrophenyl)-2-hydroxyacetic acid
CID 131418621
2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 135741037
2-[5-(3-bromo-2-oxopropyl)-2-chlorophenyl]-2-hydroxyacetic acid
CID 134656010
2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid
CID 134656532
1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one
CID 134616508
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one
CID 134616787
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid (CID 134657953) is 2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid is O=C(CBr)Cc1ccc(C(O)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid?
The InChIKey is NOCLUFQFCMTQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO6/c12-5-7(14)3-6-1-2-8(10(15)11(16)17)9(4-6)13(18)19/h1-2,4,10,15H,3,5H2,(H,16,17).
What are the key properties of 2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid?
2-[4-(3-bromo-2-oxopropyl)-2-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-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).