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

C14H17NO3 — CID 822401

IUPAC(2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H17NO3/c16-14-9-5-4-8-12(14)13(10-15(17)18)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13-/m0/s1
InChIKeySTOOUUNOLPMRGC-STQMWFEESA-N
MW247.29 g/mol
LogP2.81
Rot. Bonds4

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

(2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one (PubChem CID 822401) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one
PubChem CID822401
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H17NO3/c16-14-9-5-4-8-12(14)13(10-15(17)18)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13-/m0/s1
InChIKeySTOOUUNOLPMRGC-STQMWFEESA-N
XLogP2.81
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.81
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

5-Nitro-3,4-diphenyl-hexan-2-one
CID 3104620
(2-Nitro-3-phenylcyclopropyl)(phenyl)methanone
CID 234643
4-Nitro-1,3-diphenylbutan-1-one
CID 234644
4-Nitro-1-phenylbutan-1-one
CID 333857
3-[4-(2-Methylpropyl)phenyl]-1-nitrobutan-2-one
CID 46933424
(2S)-2-[(1R)-2-fluoro-2-nitro-1-phenylethyl]cyclohexan-1-one
CID 177643998
(S)-2-[(R)-alpha-(Nitromethyl)-4-(trifluoromethyl)benzyl]cyclohexanone
CID 11174497
Benzenepropanal, 2,3-difluoro--(nitromethyl)-, (S)-
CID 49832945
(3S)-3-(4-fluorophenyl)-4-nitrobutanal
CID 49858038
(2S)-2-[1-(4-Fluorophenyl)-2-nitroethyl]cyclohexan-1-one
CID 53381063
3-(4-Fluorophenyl)-4-nitrobutanal
CID 75307437
(2R)-2-(2-fluorophenyl)-1-nitrohexan-3-one
CID 89542417

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one (CID 822401) is (2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one?
The InChIKey is STOOUUNOLPMRGC-STQMWFEESA-N. The full InChI is InChI=1S/C14H17NO3/c16-14-9-5-4-8-12(14)13(10-15(17)18)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one?
(2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one has a molecular weight of 247.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one is sourced from PubChem (CID 822401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).