4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one

C11H13NO5 — CID 11402179

IUPAC4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one
SMILESCOCC(=O)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO5/c1-17-7-10(13)6-11(14)8-2-4-9(5-3-8)12(15)16/h2-5,11,14H,6-7H2,1H3
InChIKeyPFTKFJVKQQGBMQ-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.23
Rot. Bonds6

About 4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one

4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one (PubChem CID 11402179) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one
PubChem CID11402179
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one
SMILESCOCC(=O)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO5/c1-17-7-10(13)6-11(14)8-2-4-9(5-3-8)12(15)16/h2-5,11,14H,6-7H2,1H3
InChIKeyPFTKFJVKQQGBMQ-UHFFFAOYSA-N
XLogP1.23
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.23
H-Bond Donors ≤ 51
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

4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one
CID 143780931
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000
(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
CID 101419386
(1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one
CID 46217791
2-(2-methoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 113220606
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one?
The IUPAC name of 4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one (CID 11402179) is 4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one.
What is the SMILES notation for 4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one?
The canonical SMILES for 4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one is COCC(=O)CC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one?
The InChIKey is PFTKFJVKQQGBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-17-7-10(13)6-11(14)8-2-4-9(5-3-8)12(15)16/h2-5,11,14H,6-7H2,1H3.
What are the key properties of 4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one?
4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one has a molecular weight of 239.23 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one is sourced from PubChem (CID 11402179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).