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

C12H15NO4 — CID 102413236

IUPAC(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
SMILESCCC(=O)[C@H](C)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO4/c1-3-11(14)8(2)12(15)9-4-6-10(7-5-9)13(16)17/h4-8,12,15H,3H2,1-2H3/t8-,12-/m0/s1
InChIKeyOFSNTJXABKDNRR-UFBFGSQYSA-N
MW237.25 g/mol
LogP2.24
Rot. Bonds5

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

(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one (PubChem CID 102413236) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one.

Molecular Properties

Compound Name(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
PubChem CID102413236
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
SMILESCCC(=O)[C@H](C)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO4/c1-3-11(14)8(2)12(15)9-4-6-10(7-5-9)13(16)17/h4-8,12,15H,3H2,1-2H3/t8-,12-/m0/s1
InChIKeyOFSNTJXABKDNRR-UFBFGSQYSA-N
XLogP2.24
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 ≤ 52.24
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

(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
CID 67724931
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
(3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one
CID 23244226
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
(E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one
CID 101426539
(1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102187553
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
(1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol
CID 135038738

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one?
The IUPAC name of (1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one (CID 102413236) is (1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one.
What is the SMILES notation for (1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one?
The canonical SMILES for (1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one is CCC(=O)[C@H](C)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one?
The InChIKey is OFSNTJXABKDNRR-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-11(14)8(2)12(15)9-4-6-10(7-5-9)13(16)17/h4-8,12,15H,3H2,1-2H3/t8-,12-/m0/s1.
What are the key properties of (1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one?
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one has a molecular weight of 237.25 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one is sourced from PubChem (CID 102413236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).