8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one

C21H16N2O3 — CID 46221132

IUPAC8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one
SMILESCC12C=CC=CN1C(c1ccccc1)=C(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C21H16N2O3/c1-21-13-5-6-14-22(21)19(16-7-3-2-4-8-16)18(20(21)24)15-9-11-17(12-10-15)23(25)26/h2-14H,1H3
InChIKeyZTZPMDIUPICZRK-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.19
Rot. Bonds3

About 8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one

8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one (PubChem CID 46221132) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one.

Molecular Properties

Compound Name8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one
PubChem CID46221132
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one
SMILESCC12C=CC=CN1C(c1ccccc1)=C(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C21H16N2O3/c1-21-13-5-6-14-22(21)19(16-7-3-2-4-8-16)18(20(21)24)15-9-11-17(12-10-15)23(25)26/h2-14H,1H3
InChIKeyZTZPMDIUPICZRK-UHFFFAOYSA-N
XLogP4.19
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.19
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

8a-methyl-3-phenyl-2-[(E)-2-phenylethenyl]indolizin-1-one
CID 46221133
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CID 174842779
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 154714925
1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene
CID 10264737
(1S,2S,6S,7R)-1,7-dimethyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98227516
3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110585459
magnesium;hydride;nitrobenzene
CID 173371093
benzenethiol;1-methyl-4-nitrobenzene
CID 159323045
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione
CID 86081138
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783

Frequently Asked Questions

What is the IUPAC name of 8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one?
The IUPAC name of 8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one (CID 46221132) is 8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one.
What is the SMILES notation for 8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one?
The canonical SMILES for 8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one is CC12C=CC=CN1C(c1ccccc1)=C(c1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of 8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one?
The InChIKey is ZTZPMDIUPICZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-21-13-5-6-14-22(21)19(16-7-3-2-4-8-16)18(20(21)24)15-9-11-17(12-10-15)23(25)26/h2-14H,1H3.
What are the key properties of 8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one?
8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one has a molecular weight of 344.37 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one is sourced from PubChem (CID 46221132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).