2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid

C13H11NO10 — CID 151299678

IUPAC2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(C(=O)O)(C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H11NO10/c15-8(16)6-12(22,10(18)19)13(11(20)21,14(23)24)9(17)7-4-2-1-3-5-7/h1-5,22H,6H2,(H,15,16)(H,18,19)(H,20,21)
InChIKeyOCDUFWRHLNCYLO-UHFFFAOYSA-N
MW341.23 g/mol
LogP-0.74
Rot. Bonds8

About 2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid

2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid (PubChem CID 151299678) has the molecular formula C13H11NO10 and a molecular weight of 341.23 g/mol. Its IUPAC name is 2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid
PubChem CID151299678
Molecular FormulaC13H11NO10
Molecular Weight341.23 g/mol
Exact Mass341.04
IUPAC Name2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(C(=O)O)(C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H11NO10/c15-8(16)6-12(22,10(18)19)13(11(20)21,14(23)24)9(17)7-4-2-1-3-5-7/h1-5,22H,6H2,(H,15,16)(H,18,19)(H,20,21)
InChIKeyOCDUFWRHLNCYLO-UHFFFAOYSA-N
XLogP-0.74
TPSA192.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-benzyl-2-nitrobutanedioic acid
CID 160748405
2-amino-2-nitro-1,2-diphenylethanone
CID 174848999
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
sodium;benzoic acid;nitrate
CID 157126281
2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid
CID 150599938
4-methyl-4-nitro-5-oxo-5-phenylpentanal
CID 13130348
2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid
CID 150780403
2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 174434455
3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 45156420
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 141186854

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid (CID 151299678) is 2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(C(=O)O)C(C(=O)O)(C(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid?
The InChIKey is OCDUFWRHLNCYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO10/c15-8(16)6-12(22,10(18)19)13(11(20)21,14(23)24)9(17)7-4-2-1-3-5-7/h1-5,22H,6H2,(H,15,16)(H,18,19)(H,20,21).
What are the key properties of 2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid?
2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid has a molecular weight of 341.23 g/mol, XLogP of -0.74, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 151299678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).