2-nitroethylcyclohexane

C8H15NO2 — CID 11126523

IUPAC2-nitroethylcyclohexane
SMILESO=[N+]([O-])CCC1CCCCC1
InChIInChI=1S/C8H15NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2
InChIKeyFAYKNVFWQRGUFR-UHFFFAOYSA-N
MW157.21 g/mol
LogP2.23
Rot. Bonds3

About 2-nitroethylcyclohexane

2-nitroethylcyclohexane (PubChem CID 11126523) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2-nitroethylcyclohexane.

Molecular Properties

Compound Name2-nitroethylcyclohexane
PubChem CID11126523
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2-nitroethylcyclohexane
SMILESO=[N+]([O-])CCC1CCCCC1
InChIInChI=1S/C8H15NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2
InChIKeyFAYKNVFWQRGUFR-UHFFFAOYSA-N
XLogP2.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 2-nitroethylcyclohexane?
The IUPAC name of 2-nitroethylcyclohexane (CID 11126523) is 2-nitroethylcyclohexane.
What is the SMILES notation for 2-nitroethylcyclohexane?
The canonical SMILES for 2-nitroethylcyclohexane is O=[N+]([O-])CCC1CCCCC1.
What is the InChIKey of 2-nitroethylcyclohexane?
The InChIKey is FAYKNVFWQRGUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2.
What are the key properties of 2-nitroethylcyclohexane?
2-nitroethylcyclohexane has a molecular weight of 157.21 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroethylcyclohexane is sourced from PubChem (CID 11126523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).