1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone

C12H21NO4 — CID 101062574

IUPAC1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone
SMILESCCC[C@@]1([N+](=O)[O-])CC[C@](C)(O)[C@@H](C(C)=O)C1
InChIInChI=1S/C12H21NO4/c1-4-5-12(13(16)17)7-6-11(3,15)10(8-12)9(2)14/h10,15H,4-8H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyLHIKMPKGTVKURF-GRYCIOLGSA-N
MW243.30 g/mol
LogP1.94
Rot. Bonds4

About 1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone

1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone (PubChem CID 101062574) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone
PubChem CID101062574
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone
SMILESCCC[C@@]1([N+](=O)[O-])CC[C@](C)(O)[C@@H](C(C)=O)C1
InChIInChI=1S/C12H21NO4/c1-4-5-12(13(16)17)7-6-11(3,15)10(8-12)9(2)14/h10,15H,4-8H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyLHIKMPKGTVKURF-GRYCIOLGSA-N
XLogP1.94
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.94
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-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone
CID 101062581
1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone
CID 101062589
[(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
cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
CID 11119208
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146660065
1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone
CID 4079044
1-hexyl-1-nitrocyclohexane
CID 544063
2-methyl-2-propylbicyclo[2.2.1]heptane
CID 20587119
(2R)-2-ethyl-2-methylcyclopropane-1-carboxylic acid
CID 134970541
2-methyl-2-propylcyclobutan-1-ol
CID 89040523
4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one
CID 131855315

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone?
The IUPAC name of 1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone (CID 101062574) is 1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone.
What is the SMILES notation for 1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone?
The canonical SMILES for 1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone is CCC[C@@]1([N+](=O)[O-])CC[C@](C)(O)[C@@H](C(C)=O)C1.
What is the InChIKey of 1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone?
The InChIKey is LHIKMPKGTVKURF-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-5-12(13(16)17)7-6-11(3,15)10(8-12)9(2)14/h10,15H,4-8H2,1-3H3/t10-,11+,12-/m1/s1.
What are the key properties of 1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone?
1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone has a molecular weight of 243.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone is sourced from PubChem (CID 101062574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).