(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one

C12H15NO4 — CID 130433876

IUPAC(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
SMILESCC(C)C(=O)[C@H](O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO4/c1-8(2)12(15)11(14)7-9-3-5-10(6-4-9)13(16)17/h3-6,8,11,14H,7H2,1-2H3/t11-/m1/s1
InChIKeyJLZMSDGSYWRCSY-LLVKDONJSA-N
MW237.25 g/mol
LogP1.72
Rot. Bonds5

About (2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one

(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one (PubChem CID 130433876) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one.

Molecular Properties

Compound Name(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
PubChem CID130433876
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
SMILESCC(C)C(=O)[C@H](O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO4/c1-8(2)12(15)11(14)7-9-3-5-10(6-4-9)13(16)17/h3-6,8,11,14H,7H2,1-2H3/t11-/m1/s1
InChIKeyJLZMSDGSYWRCSY-LLVKDONJSA-N
XLogP1.72
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
5-methyl-1-(4-nitrophenyl)hexan-2-ol
CID 63017698
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 83058575
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
N-(2-hydroxypropyl)-N-methyl-2-(4-nitrophenyl)acetamide
CID 62332693
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate
CID 139719111
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
potassium 2-(4-nitrophenyl)acetate
CID 15261201

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one?
The IUPAC name of (2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one (CID 130433876) is (2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one.
What is the SMILES notation for (2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one?
The canonical SMILES for (2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one is CC(C)C(=O)[C@H](O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one?
The InChIKey is JLZMSDGSYWRCSY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(2)12(15)11(14)7-9-3-5-10(6-4-9)13(16)17/h3-6,8,11,14H,7H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one?
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one has a molecular weight of 237.25 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one is sourced from PubChem (CID 130433876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).