4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one

C13H15NO5 — CID 24867784

IUPAC4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one
SMILESC=C(C(=O)C(C)(C)O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO5/c1-8(12(16)13(2,3)17)11(15)9-4-6-10(7-5-9)14(18)19/h4-7,11,15,17H,1H2,2-3H3
InChIKeyIIWFPRAATTUHHE-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.52
Rot. Bonds5

About 4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one

4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one (PubChem CID 24867784) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one
PubChem CID24867784
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one
SMILESC=C(C(=O)C(C)(C)O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO5/c1-8(12(16)13(2,3)17)11(15)9-4-6-10(7-5-9)14(18)19/h4-7,11,15,17H,1H2,2-3H3
InChIKeyIIWFPRAATTUHHE-UHFFFAOYSA-N
XLogP1.52
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one?
The IUPAC name of 4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one (CID 24867784) is 4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one?
The canonical SMILES for 4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one is C=C(C(=O)C(C)(C)O)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one?
The InChIKey is IIWFPRAATTUHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(12(16)13(2,3)17)11(15)9-4-6-10(7-5-9)14(18)19/h4-7,11,15,17H,1H2,2-3H3.
What are the key properties of 4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one?
4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one has a molecular weight of 265.26 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one is sourced from PubChem (CID 24867784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).