(2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one

C13H15NO3 — CID 14595129

IUPAC(2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one
SMILESC[C@@H]1C[C@H]([N+](=O)[O-])[C@@H](c2ccccc2)CC1=O
InChIInChI=1S/C13H15NO3/c1-9-7-12(14(16)17)11(8-13(9)15)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11-,12+/m1/s1
InChIKeyTVJHNOPGUORZGI-JLLWLGSASA-N
MW233.27 g/mol
LogP2.41
Rot. Bonds2

About (2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one

(2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one (PubChem CID 14595129) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one
PubChem CID14595129
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one
SMILESC[C@@H]1C[C@H]([N+](=O)[O-])[C@@H](c2ccccc2)CC1=O
InChIInChI=1S/C13H15NO3/c1-9-7-12(14(16)17)11(8-13(9)15)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11-,12+/m1/s1
InChIKeyTVJHNOPGUORZGI-JLLWLGSASA-N
XLogP2.41
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-nitro-4-phenylcyclohexan-1-one
CID 10932938
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
1-[(1S)-2-nitrocyclopropyl]-4-phenylmethoxybenzene
CID 134350485
[(1R,3S)-2,3-dimethylcyclobutyl]benzene
CID 142373098
cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione
CID 59919081
2-methyl-3-phenylcyclopentan-1-one
CID 12573116
(2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one
CID 102003889
(1R,4R,5R,6R,8R)-6-hydroxy-4,8-diphenylbicyclo[3.3.1]nonan-2-one
CID 10566591
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
(1R,3R,5S)-3-methyl-2-methylidene-5-phenylcyclopentan-1-ol
CID 131136395
3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one
CID 67249684
(3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one
CID 132918845

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one?
The IUPAC name of (2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one (CID 14595129) is (2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one.
What is the SMILES notation for (2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one?
The canonical SMILES for (2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one is C[C@@H]1C[C@H]([N+](=O)[O-])[C@@H](c2ccccc2)CC1=O.
What is the InChIKey of (2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one?
The InChIKey is TVJHNOPGUORZGI-JLLWLGSASA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-7-12(14(16)17)11(8-13(9)15)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11-,12+/m1/s1.
What are the key properties of (2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one?
(2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one has a molecular weight of 233.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one is sourced from PubChem (CID 14595129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).