5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid

C12H14N2O6 — CID 4129445

IUPAC5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C12H14N2O6/c1-7(5-12(17)18)4-11(16)13-9-6-8(14(19)20)2-3-10(9)15/h2-3,6-7,15H,4-5H2,1H3,(H,13,16)(H,17,18)
InChIKeyXRLXFTGPUWBHNF-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.74
Rot. Bonds6

About 5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid

5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 4129445) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid
PubChem CID4129445
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C12H14N2O6/c1-7(5-12(17)18)4-11(16)13-9-6-8(14(19)20)2-3-10(9)15/h2-3,6-7,15H,4-5H2,1H3,(H,13,16)(H,17,18)
InChIKeyXRLXFTGPUWBHNF-UHFFFAOYSA-N
XLogP1.74
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid (CID 4129445) is 5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is XRLXFTGPUWBHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-7(5-12(17)18)4-11(16)13-9-6-8(14(19)20)2-3-10(9)15/h2-3,6-7,15H,4-5H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid?
5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-5-nitroanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 4129445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).