3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one

C23H18N2O3 — CID 134845717

IUPAC3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one
SMILESCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)CC1c3ccccc3C(=O)N21
InChIInChI=1S/C23H18N2O3/c1-14-6-11-21-20(12-14)19(15-7-9-16(10-8-15)25(27)28)13-22-17-4-2-3-5-18(17)23(26)24(21)22/h2-12,19,22H,13H2,1H3
InChIKeyBRSPTBSHBSUSOY-UHFFFAOYSA-N
MW370.41 g/mol
LogP5.14
Rot. Bonds2

About 3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one

3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one (PubChem CID 134845717) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one.

Molecular Properties

Compound Name3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one
PubChem CID134845717
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one
SMILESCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)CC1c3ccccc3C(=O)N21
InChIInChI=1S/C23H18N2O3/c1-14-6-11-21-20(12-14)19(15-7-9-16(10-8-15)25(27)28)13-22-17-4-2-3-5-18(17)23(26)24(21)22/h2-12,19,22H,13H2,1H3
InChIKeyBRSPTBSHBSUSOY-UHFFFAOYSA-N
XLogP5.14
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 55.14
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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Related Compounds

1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
CID 10432357
3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one
CID 134845716
2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one
CID 53275939
2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione
CID 95608266
2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one
CID 118601687
1-(2,4-dinitrophenyl)-4-phenylazetidin-2-one
CID 102076312
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5437225
2-(2-fluoro-5-methylphenyl)-3-hydroxy-3H-isoindol-1-one
CID 141210836
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione
CID 102122615
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
(6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one
CID 7343317

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one?
The IUPAC name of 3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one (CID 134845717) is 3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one.
What is the SMILES notation for 3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one?
The canonical SMILES for 3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one is Cc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)CC1c3ccccc3C(=O)N21.
What is the InChIKey of 3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one?
The InChIKey is BRSPTBSHBSUSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c1-14-6-11-21-20(12-14)19(15-7-9-16(10-8-15)25(27)28)13-22-17-4-2-3-5-18(17)23(26)24(21)22/h2-12,19,22H,13H2,1H3.
What are the key properties of 3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one?
3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one has a molecular weight of 370.41 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one is sourced from PubChem (CID 134845717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).