1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone

C10H15NO3 — CID 92857441

IUPAC1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone
SMILESCC(=O)[C@H]1CCCC[C@@H]1/C=C\[N+](=O)[O-]
InChIInChI=1S/C10H15NO3/c1-8(12)10-5-3-2-4-9(10)6-7-11(13)14/h6-7,9-10H,2-5H2,1H3/b7-6-/t9-,10-/m1/s1
InChIKeyXTHPQJZNZALQTH-ITMFEAPISA-N
MW197.23 g/mol
LogP2.17
Rot. Bonds3

About 1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone

1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone (PubChem CID 92857441) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone
PubChem CID92857441
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone
SMILESCC(=O)[C@H]1CCCC[C@@H]1/C=C\[N+](=O)[O-]
InChIInChI=1S/C10H15NO3/c1-8(12)10-5-3-2-4-9(10)6-7-11(13)14/h6-7,9-10H,2-5H2,1H3/b7-6-/t9-,10-/m1/s1
InChIKeyXTHPQJZNZALQTH-ITMFEAPISA-N
XLogP2.17
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 52.17
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

(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
N-(2-acetylcyclohexyl)formamide
CID 134421242
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CID 124677206
1-[(1S,2R)-2-acetylcyclohexyl]propan-1-one
CID 144530099
1-(2-acetylcyclopentyl)ethanone;cyclopentane;iron
CID 158478466
1-[(1R,2R)-2-chlorocyclohexyl]ethanone
CID 130848700
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CID 123518426
(2S)-2-[(E)-2-nitroethenyl]oxolane
CID 124585776
cadmium(2+);bis(2-methylcyclohexane-1-carboxylate)
CID 22603924
1-(2-aminocyclohexyl)ethanone;ethane
CID 176999507
1-[(1R)-2-aminocyclohexyl]ethanone;hydrobromide
CID 90964979
tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate
CID 156595712

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone?
The IUPAC name of 1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone (CID 92857441) is 1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone?
The canonical SMILES for 1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone is CC(=O)[C@H]1CCCC[C@@H]1/C=C\[N+](=O)[O-].
What is the InChIKey of 1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone?
The InChIKey is XTHPQJZNZALQTH-ITMFEAPISA-N. The full InChI is InChI=1S/C10H15NO3/c1-8(12)10-5-3-2-4-9(10)6-7-11(13)14/h6-7,9-10H,2-5H2,1H3/b7-6-/t9-,10-/m1/s1.
What are the key properties of 1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone?
1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone has a molecular weight of 197.23 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone is sourced from PubChem (CID 92857441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).