2-cyclohexylethyl nitrate

C8H15NO3 — CID 57206910

IUPAC2-cyclohexylethyl nitrate
SMILESO=[N+]([O-])OCCC1CCCCC1
InChIInChI=1S/C8H15NO3/c10-9(11)12-7-6-8-4-2-1-3-5-8/h8H,1-7H2
InChIKeyWOOFLLCYLSZTNN-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.17
Rot. Bonds4

About 2-cyclohexylethyl nitrate

2-cyclohexylethyl nitrate (PubChem CID 57206910) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-cyclohexylethyl nitrate.

Molecular Properties

Compound Name2-cyclohexylethyl nitrate
PubChem CID57206910
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-cyclohexylethyl nitrate
SMILESO=[N+]([O-])OCCC1CCCCC1
InChIInChI=1S/C8H15NO3/c10-9(11)12-7-6-8-4-2-1-3-5-8/h8H,1-7H2
InChIKeyWOOFLLCYLSZTNN-UHFFFAOYSA-N
XLogP2.17
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
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

2-nitroethylcyclohexane
CID 11126523
2-cyclohexylethyl 2-hydroxyacetate
CID 67340221
2-cyclohexylethyl carbonochloridate
CID 19994353
2-cyclohexylethyl 2-aminoacetate
CID 54016535
2-(dithiolan-3-yl)ethyl nitrate
CID 11264045
nitromethylcycloheptane
CID 15584171
nitro 2-cycloheptylacetate
CID 175609649
2-cyclohexylethyl nitrite
CID 125485427
bis(2-cyclopentylethyl) propanedioate
CID 67140627
2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate
CID 23393580
N-(2-cyclohexylethyl)-1-nitropropan-2-imine
CID 90831723
magnesium bis(2-cyclohexylethanolate)
CID 175119053

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylethyl nitrate?
The IUPAC name of 2-cyclohexylethyl nitrate (CID 57206910) is 2-cyclohexylethyl nitrate.
What is the SMILES notation for 2-cyclohexylethyl nitrate?
The canonical SMILES for 2-cyclohexylethyl nitrate is O=[N+]([O-])OCCC1CCCCC1.
What is the InChIKey of 2-cyclohexylethyl nitrate?
The InChIKey is WOOFLLCYLSZTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c10-9(11)12-7-6-8-4-2-1-3-5-8/h8H,1-7H2.
What are the key properties of 2-cyclohexylethyl nitrate?
2-cyclohexylethyl nitrate has a molecular weight of 173.21 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylethyl nitrate is sourced from PubChem (CID 57206910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).