1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone

C13H23NO4 — CID 101062581

IUPAC1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone
SMILESCCCC[C@]1([N+](=O)[O-])CC[C@@](C)(O)[C@@H](C(C)=O)C1
InChIInChI=1S/C13H23NO4/c1-4-5-6-13(14(17)18)8-7-12(3,16)11(9-13)10(2)15/h11,16H,4-9H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyCXBVLRZNOXCDGO-UPJWGTAASA-N
MW257.33 g/mol
LogP2.33
Rot. Bonds5

About 1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone

1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone (PubChem CID 101062581) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone
PubChem CID101062581
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone
SMILESCCCC[C@]1([N+](=O)[O-])CC[C@@](C)(O)[C@@H](C(C)=O)C1
InChIInChI=1S/C13H23NO4/c1-4-5-6-13(14(17)18)8-7-12(3,16)11(9-13)10(2)15/h11,16H,4-9H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyCXBVLRZNOXCDGO-UPJWGTAASA-N
XLogP2.33
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.33
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

1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone
CID 101062589
1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone
CID 101062574
[(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea
CID 93488725
1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone
CID 15153688
1-hexyl-1-nitrocyclohexane
CID 544063
cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
CID 11119208
CID 123789898
CID 123789898
cis-ethyl (1S,2S)-2-hexyl-2-methylcyclopropane-1-carboxylate
CID 102020755
cis-(1R,2S)-2-methyl-2-nonylcyclopropan-1-ol
CID 102123339
1-[(1R,2S,3R)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one
CID 101432557
1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone
CID 4079044
(1R)-1-[(1R,2R)-2-butyl-2-methylcyclopropyl]-2-methylpropan-1-ol
CID 102319002

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone?
The IUPAC name of 1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone (CID 101062581) is 1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone?
The canonical SMILES for 1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone is CCCC[C@]1([N+](=O)[O-])CC[C@@](C)(O)[C@@H](C(C)=O)C1.
What is the InChIKey of 1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone?
The InChIKey is CXBVLRZNOXCDGO-UPJWGTAASA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-5-6-13(14(17)18)8-7-12(3,16)11(9-13)10(2)15/h11,16H,4-9H2,1-3H3/t11-,12-,13+/m1/s1.
What are the key properties of 1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone?
1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone has a molecular weight of 257.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone is sourced from PubChem (CID 101062581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).