2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid

C11H11NO6 — CID 134657937

IUPAC2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid
SMILESCC(=O)Cc1ccc([N+](=O)[O-])cc1C(O)C(=O)O
InChIInChI=1S/C11H11NO6/c1-6(13)4-7-2-3-8(12(17)18)5-9(7)10(14)11(15)16/h2-3,5,10,14H,4H2,1H3,(H,15,16)
InChIKeyRSUVAXHVZIOISH-UHFFFAOYSA-N
MW253.21 g/mol
LogP0.84
Rot. Bonds5

About 2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid

2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid (PubChem CID 134657937) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid
PubChem CID134657937
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid
SMILESCC(=O)Cc1ccc([N+](=O)[O-])cc1C(O)C(=O)O
InChIInChI=1S/C11H11NO6/c1-6(13)4-7-2-3-8(12(17)18)5-9(7)10(14)11(15)16/h2-3,5,10,14H,4H2,1H3,(H,15,16)
InChIKeyRSUVAXHVZIOISH-UHFFFAOYSA-N
XLogP0.84
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 131861616
2-[5-bromo-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740676
(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131292262
1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
CID 170836456
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid
CID 134657907
2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid
CID 135741205
1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126
2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid
CID 134658394
2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134655936
3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid
CID 91138136
4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one
CID 4641694

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid (CID 134657937) is 2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid is CC(=O)Cc1ccc([N+](=O)[O-])cc1C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid?
The InChIKey is RSUVAXHVZIOISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-6(13)4-7-2-3-8(12(17)18)5-9(7)10(14)11(15)16/h2-3,5,10,14H,4H2,1H3,(H,15,16).
What are the key properties of 2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid?
2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid has a molecular weight of 253.21 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 134657937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).