(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one

C13H15NO3 — CID 102034821

IUPAC(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H](c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c15-12-9-5-4-8-11(12)13(14(16)17)10-6-2-1-3-7-10/h1-3,6-7,11,13H,4-5,8-9H2/t11-,13+/m1/s1
InChIKeyYOMGLLGTXRSDLV-YPMHNXCESA-N
MW233.27 g/mol
LogP2.76
Rot. Bonds3

About (2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one

(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one (PubChem CID 102034821) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
PubChem CID102034821
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H](c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c15-12-9-5-4-8-11(12)13(14(16)17)10-6-2-1-3-7-10/h1-3,6-7,11,13H,4-5,8-9H2/t11-,13+/m1/s1
InChIKeyYOMGLLGTXRSDLV-YPMHNXCESA-N
XLogP2.76
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.76
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

(2R)-2-[(1S)-1-phenylethyl]cyclohexan-1-one
CID 134922507
2-(2-oxocyclohexyl)-2-phenylacetic acid
CID 13284199
(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclohexan-1-one
CID 7038954
(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
CID 12754674
(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
CID 71422179
(2S)-2-[(R)-anilino(phenyl)methyl]cyclohexan-1-one
CID 948246
(3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid
CID 7056707
2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one
CID 21245993
(2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one
CID 101439579
(2S)-2-[(R)-methoxy(phenyl)methyl]cyclopentan-1-one
CID 101013744
(2R)-2-[(S)-anilino(phenyl)methyl]cycloheptan-1-one
CID 101375640
2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile
CID 122372610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one (CID 102034821) is (2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@H](c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one?
The InChIKey is YOMGLLGTXRSDLV-YPMHNXCESA-N. The full InChI is InChI=1S/C13H15NO3/c15-12-9-5-4-8-11(12)13(14(16)17)10-6-2-1-3-7-10/h1-3,6-7,11,13H,4-5,8-9H2/t11-,13+/m1/s1.
What are the key properties of (2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one?
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one has a molecular weight of 233.27 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 102034821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).