2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid

C11H11NO6 — CID 134657907

IUPAC2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid
SMILESCCC(=O)c1cc([N+](=O)[O-])ccc1C(O)C(=O)O
InChIInChI=1S/C11H11NO6/c1-2-9(13)8-5-6(12(17)18)3-4-7(8)10(14)11(15)16/h3-5,10,14H,2H2,1H3,(H,15,16)
InChIKeyONFPYUFJQLZBQW-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.31
Rot. Bonds5

About 2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid

2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid (PubChem CID 134657907) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid
PubChem CID134657907
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid
SMILESCCC(=O)c1cc([N+](=O)[O-])ccc1C(O)C(=O)O
InChIInChI=1S/C11H11NO6/c1-2-9(13)8-5-6(12(17)18)3-4-7(8)10(14)11(15)16/h3-5,10,14H,2H2,1H3,(H,15,16)
InChIKeyONFPYUFJQLZBQW-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
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-(4-bromo-2-propanoylphenyl)-2-hydroxyacetic acid
CID 118850226
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
CID 170836459
2-(2-ethoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 131861616
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid
CID 134657937
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131292262
2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid
CID 135741205
1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
CID 131520811
1-[2-(ethylamino)-4-nitrophenyl]propan-1-one
CID 174545014
2-(2-iodo-4-nitrophenyl)pentanoic acid
CID 104572013

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid?
The IUPAC name of 2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid (CID 134657907) is 2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid?
The canonical SMILES for 2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid is CCC(=O)c1cc([N+](=O)[O-])ccc1C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid?
The InChIKey is ONFPYUFJQLZBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-2-9(13)8-5-6(12(17)18)3-4-7(8)10(14)11(15)16/h3-5,10,14H,2H2,1H3,(H,15,16).
What are the key properties of 2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid?
2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid has a molecular weight of 253.21 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid is sourced from PubChem (CID 134657907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).