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

C14H25NO4 — CID 101062589

IUPAC1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone
SMILESCCCCC[C@@]1([N+](=O)[O-])CC[C@@](C)(O)[C@H](C(C)=O)C1
InChIInChI=1S/C14H25NO4/c1-4-5-6-7-14(15(18)19)9-8-13(3,17)12(10-14)11(2)16/h12,17H,4-10H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyDPPWBGFEBKMBNF-BFHYXJOUSA-N
MW271.36 g/mol
LogP2.72
Rot. Bonds6

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

1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone (PubChem CID 101062589) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone
PubChem CID101062589
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone
SMILESCCCCC[C@@]1([N+](=O)[O-])CC[C@@](C)(O)[C@H](C(C)=O)C1
InChIInChI=1S/C14H25NO4/c1-4-5-6-7-14(15(18)19)9-8-13(3,17)12(10-14)11(2)16/h12,17H,4-10H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyDPPWBGFEBKMBNF-BFHYXJOUSA-N
XLogP2.72
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(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-hexyl-1-nitrocyclohexane
CID 544063
cis-ethyl (1S,2S)-2-hexyl-2-methylcyclopropane-1-carboxylate
CID 102020755
1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone
CID 15153688
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-methyl-2-pentylcyclopropan-1-ol
CID 15701982
1-(1-octylcyclopropyl)ethanone
CID 22042371
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone
CID 4079044

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone?
The IUPAC name of 1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone (CID 101062589) is 1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone is CCCCC[C@@]1([N+](=O)[O-])CC[C@@](C)(O)[C@H](C(C)=O)C1.
What is the InChIKey of 1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone?
The InChIKey is DPPWBGFEBKMBNF-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H25NO4/c1-4-5-6-7-14(15(18)19)9-8-13(3,17)12(10-14)11(2)16/h12,17H,4-10H2,1-3H3/t12-,13+,14+/m0/s1.
What are the key properties of 1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone?
1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone has a molecular weight of 271.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone is sourced from PubChem (CID 101062589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).