ethane;1-nitrocyclohexene

C8H15NO2 — CID 123419787

IUPACethane;1-nitrocyclohexene
SMILESCC.O=[N+]([O-])C1=CCCCC1
InChIInChI=1S/C6H9NO2.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2/h4H,1-3,5H2;1-2H3
InChIKeyULLMZKCQTLLNBJ-UHFFFAOYSA-N
MW157.21 g/mol
LogP2.75
Rot. Bonds1

About ethane;1-nitrocyclohexene

ethane;1-nitrocyclohexene (PubChem CID 123419787) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethane;1-nitrocyclohexene.

Molecular Properties

Compound Nameethane;1-nitrocyclohexene
PubChem CID123419787
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethane;1-nitrocyclohexene
SMILESCC.O=[N+]([O-])C1=CCCCC1
InChIInChI=1S/C6H9NO2.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2/h4H,1-3,5H2;1-2H3
InChIKeyULLMZKCQTLLNBJ-UHFFFAOYSA-N
XLogP2.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-nitrocyclooctene
CID 54042772
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5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane
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2-(cyclohexen-1-yl)-2-fluoropropanoic acid
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[2-(cyclohexen-1-yl)-2-nitroethyl] acetate
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[(1R)-3-nitrocyclohex-3-en-1-yl]methanol
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N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide
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Frequently Asked Questions

What is the IUPAC name of ethane;1-nitrocyclohexene?
The IUPAC name of ethane;1-nitrocyclohexene (CID 123419787) is ethane;1-nitrocyclohexene.
What is the SMILES notation for ethane;1-nitrocyclohexene?
The canonical SMILES for ethane;1-nitrocyclohexene is CC.O=[N+]([O-])C1=CCCCC1.
What is the InChIKey of ethane;1-nitrocyclohexene?
The InChIKey is ULLMZKCQTLLNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2/h4H,1-3,5H2;1-2H3.
What are the key properties of ethane;1-nitrocyclohexene?
ethane;1-nitrocyclohexene has a molecular weight of 157.21 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-nitrocyclohexene is sourced from PubChem (CID 123419787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).