6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one

C24H26N2O3 — CID 67042179

IUPAC6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one
SMILESO=C1CC2CC(c3ccc([N+](=O)[O-])cc3)C1C(N1CCCC1c1ccccc1)C2
InChIInChI=1S/C24H26N2O3/c27-23-15-16-13-20(17-8-10-19(11-9-17)26(28)29)24(23)22(14-16)25-12-4-7-21(25)18-5-2-1-3-6-18/h1-3,5-6,8-11,16,20-22,24H,4,7,12-15H2
InChIKeyIZNGSHBTPXTKEA-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.88
Rot. Bonds4

About 6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one

6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one (PubChem CID 67042179) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one
PubChem CID67042179
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one
SMILESO=C1CC2CC(c3ccc([N+](=O)[O-])cc3)C1C(N1CCCC1c1ccccc1)C2
InChIInChI=1S/C24H26N2O3/c27-23-15-16-13-20(17-8-10-19(11-9-17)26(28)29)24(23)22(14-16)25-12-4-7-21(25)18-5-2-1-3-6-18/h1-3,5-6,8-11,16,20-22,24H,4,7,12-15H2
InChIKeyIZNGSHBTPXTKEA-UHFFFAOYSA-N
XLogP4.88
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one?
The IUPAC name of 6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one (CID 67042179) is 6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one.
What is the SMILES notation for 6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one?
The canonical SMILES for 6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one is O=C1CC2CC(c3ccc([N+](=O)[O-])cc3)C1C(N1CCCC1c1ccccc1)C2.
What is the InChIKey of 6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one?
The InChIKey is IZNGSHBTPXTKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c27-23-15-16-13-20(17-8-10-19(11-9-17)26(28)29)24(23)22(14-16)25-12-4-7-21(25)18-5-2-1-3-6-18/h1-3,5-6,8-11,16,20-22,24H,4,7,12-15H2.
What are the key properties of 6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one?
6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one has a molecular weight of 390.48 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 67042179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).