(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one

C13H15NO4 — CID 11615750

IUPAC(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO4/c15-12-4-2-1-3-11(12)13(16)9-5-7-10(8-6-9)14(17)18/h5-8,11,13,16H,1-4H2/t11-,13+/m0/s1
InChIKeyLWDGESCTOIIBJJ-WCQYABFASA-N
MW249.27 g/mol
LogP2.39
Rot. Bonds3

About (2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one

(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one (PubChem CID 11615750) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
PubChem CID11615750
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO4/c15-12-4-2-1-3-11(12)13(16)9-5-7-10(8-6-9)14(17)18/h5-8,11,13,16H,1-4H2/t11-,13+/m0/s1
InChIKeyLWDGESCTOIIBJJ-WCQYABFASA-N
XLogP2.39
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.39
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

(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11276065
(2R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11195383
2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 10956386
(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
CID 12754674
4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11493232
diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate
CID 102160946
(4-nitrophenyl)-piperidin-2-ylmethanol
CID 68538159
trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one
CID 132545037
methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate
CID 16726034
methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate
CID 102029439
2-cyclopentyl-2-(4-nitrophenyl)acetic acid
CID 67078544
4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile
CID 57412903

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one (CID 11615750) is (2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one is O=C1CCCC[C@@H]1[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one?
The InChIKey is LWDGESCTOIIBJJ-WCQYABFASA-N. The full InChI is InChI=1S/C13H15NO4/c15-12-4-2-1-3-11(12)13(16)9-5-7-10(8-6-9)14(17)18/h5-8,11,13,16H,1-4H2/t11-,13+/m0/s1.
What are the key properties of (2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one?
(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one has a molecular weight of 249.27 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 11615750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).