1-hexyl-1-nitrocyclohexane

C12H23NO2 — CID 544063

IUPAC1-hexyl-1-nitrocyclohexane
SMILESCCCCCCC1([N+](=O)[O-])CCCCC1
InChIInChI=1S/C12H23NO2/c1-2-3-4-6-9-12(13(14)15)10-7-5-8-11-12/h2-11H2,1H3
InChIKeyHTAJGGVKBBSFJG-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.94
Rot. Bonds6

About 1-hexyl-1-nitrocyclohexane

1-hexyl-1-nitrocyclohexane (PubChem CID 544063) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-hexyl-1-nitrocyclohexane.

Molecular Properties

Compound Name1-hexyl-1-nitrocyclohexane
PubChem CID544063
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-hexyl-1-nitrocyclohexane
SMILESCCCCCCC1([N+](=O)[O-])CCCCC1
InChIInChI=1S/C12H23NO2/c1-2-3-4-6-9-12(13(14)15)10-7-5-8-11-12/h2-11H2,1H3
InChIKeyHTAJGGVKBBSFJG-UHFFFAOYSA-N
XLogP3.94
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-1-hexylcyclohexane
CID 57072771
1-methyl-1-undecylcyclohexane
CID 86137257
1,1-di(nonyl)cyclopentane
CID 154318487
1,1,2,2-tetra(pentadecyl)cyclohexane
CID 175058240
1,1-dipentylcyclononane
CID 169026027
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
1-octadecylcyclohexan-1-ol
CID 67204292
1-hexadecylcyclohexane-1-thiol
CID 165176793
1-heptylcycloheptan-1-amine
CID 63407607
1-heptylcycloheptan-1-ol
CID 57057960
1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone
CID 101062589

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1-nitrocyclohexane?
The IUPAC name of 1-hexyl-1-nitrocyclohexane (CID 544063) is 1-hexyl-1-nitrocyclohexane.
What is the SMILES notation for 1-hexyl-1-nitrocyclohexane?
The canonical SMILES for 1-hexyl-1-nitrocyclohexane is CCCCCCC1([N+](=O)[O-])CCCCC1.
What is the InChIKey of 1-hexyl-1-nitrocyclohexane?
The InChIKey is HTAJGGVKBBSFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-2-3-4-6-9-12(13(14)15)10-7-5-8-11-12/h2-11H2,1H3.
What are the key properties of 1-hexyl-1-nitrocyclohexane?
1-hexyl-1-nitrocyclohexane has a molecular weight of 213.32 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1-nitrocyclohexane is sourced from PubChem (CID 544063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).