3-(2-nitro-1-phenylethyl)-2-phenylindolizine

C22H18N2O2 — CID 3340168

IUPAC3-(2-nitro-1-phenylethyl)-2-phenylindolizine
SMILESO=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)cc2ccccn12
InChIInChI=1S/C22H18N2O2/c25-24(26)16-21(18-11-5-2-6-12-18)22-20(17-9-3-1-4-10-17)15-19-13-7-8-14-23(19)22/h1-15,21H,16H2
InChIKeyAATNRQNYMPMFCG-UHFFFAOYSA-N
MW342.40 g/mol
LogP5.01
Rot. Bonds5

About 3-(2-nitro-1-phenylethyl)-2-phenylindolizine

3-(2-nitro-1-phenylethyl)-2-phenylindolizine (PubChem CID 3340168) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-(2-nitro-1-phenylethyl)-2-phenylindolizine.

Molecular Properties

Compound Name3-(2-nitro-1-phenylethyl)-2-phenylindolizine
PubChem CID3340168
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name3-(2-nitro-1-phenylethyl)-2-phenylindolizine
SMILESO=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)cc2ccccn12
InChIInChI=1S/C22H18N2O2/c25-24(26)16-21(18-11-5-2-6-12-18)22-20(17-9-3-1-4-10-17)15-19-13-7-8-14-23(19)22/h1-15,21H,16H2
InChIKeyAATNRQNYMPMFCG-UHFFFAOYSA-N
XLogP5.01
TPSA47.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.01
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 3-(2-nitro-1-phenylethyl)-2-phenylindolizine?
The IUPAC name of 3-(2-nitro-1-phenylethyl)-2-phenylindolizine (CID 3340168) is 3-(2-nitro-1-phenylethyl)-2-phenylindolizine.
What is the SMILES notation for 3-(2-nitro-1-phenylethyl)-2-phenylindolizine?
The canonical SMILES for 3-(2-nitro-1-phenylethyl)-2-phenylindolizine is O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)cc2ccccn12.
What is the InChIKey of 3-(2-nitro-1-phenylethyl)-2-phenylindolizine?
The InChIKey is AATNRQNYMPMFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c25-24(26)16-21(18-11-5-2-6-12-18)22-20(17-9-3-1-4-10-17)15-19-13-7-8-14-23(19)22/h1-15,21H,16H2.
What are the key properties of 3-(2-nitro-1-phenylethyl)-2-phenylindolizine?
3-(2-nitro-1-phenylethyl)-2-phenylindolizine has a molecular weight of 342.40 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitro-1-phenylethyl)-2-phenylindolizine is sourced from PubChem (CID 3340168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).