1-cyclohexyl-2-ethyl-4-nitropyrrolidine

C12H22N2O2 — CID 159942014

IUPAC1-cyclohexyl-2-ethyl-4-nitropyrrolidine
SMILESCCC1CC([N+](=O)[O-])CN1C1CCCCC1
InChIInChI=1S/C12H22N2O2/c1-2-10-8-12(14(15)16)9-13(10)11-6-4-3-5-7-11/h10-12H,2-9H2,1H3
InChIKeyKEXXMAWBMOZTFK-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.45
Rot. Bonds3

About 1-cyclohexyl-2-ethyl-4-nitropyrrolidine

1-cyclohexyl-2-ethyl-4-nitropyrrolidine (PubChem CID 159942014) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-cyclohexyl-2-ethyl-4-nitropyrrolidine.

Molecular Properties

Compound Name1-cyclohexyl-2-ethyl-4-nitropyrrolidine
PubChem CID159942014
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-cyclohexyl-2-ethyl-4-nitropyrrolidine
SMILESCCC1CC([N+](=O)[O-])CN1C1CCCCC1
InChIInChI=1S/C12H22N2O2/c1-2-10-8-12(14(15)16)9-13(10)11-6-4-3-5-7-11/h10-12H,2-9H2,1H3
InChIKeyKEXXMAWBMOZTFK-UHFFFAOYSA-N
XLogP2.45
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-ethyl-4-nitropyrrolidine?
The IUPAC name of 1-cyclohexyl-2-ethyl-4-nitropyrrolidine (CID 159942014) is 1-cyclohexyl-2-ethyl-4-nitropyrrolidine.
What is the SMILES notation for 1-cyclohexyl-2-ethyl-4-nitropyrrolidine?
The canonical SMILES for 1-cyclohexyl-2-ethyl-4-nitropyrrolidine is CCC1CC([N+](=O)[O-])CN1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-ethyl-4-nitropyrrolidine?
The InChIKey is KEXXMAWBMOZTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-10-8-12(14(15)16)9-13(10)11-6-4-3-5-7-11/h10-12H,2-9H2,1H3.
What are the key properties of 1-cyclohexyl-2-ethyl-4-nitropyrrolidine?
1-cyclohexyl-2-ethyl-4-nitropyrrolidine has a molecular weight of 226.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-ethyl-4-nitropyrrolidine is sourced from PubChem (CID 159942014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).