2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione

C20H17N3O7 — CID 46242617

IUPAC2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESCOc1cccc(C2NC(=O)C2(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1OC
InChIInChI=1S/C20H17N3O7/c1-20(16(21-19(20)26)11-7-5-9-13(29-2)15(11)30-3)22-17(24)10-6-4-8-12(23(27)28)14(10)18(22)25/h4-9,16H,1-3H3,(H,21,26)
InChIKeyLBMMDGYQSJJYNR-UHFFFAOYSA-N
MW411.37 g/mol
LogP1.84
Rot. Bonds5

About 2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione

2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (PubChem CID 46242617) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
PubChem CID46242617
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESCOc1cccc(C2NC(=O)C2(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1OC
InChIInChI=1S/C20H17N3O7/c1-20(16(21-19(20)26)11-7-5-9-13(29-2)15(11)30-3)22-17(24)10-6-4-8-12(23(27)28)14(10)18(22)25/h4-9,16H,1-3H3,(H,21,26)
InChIKeyLBMMDGYQSJJYNR-UHFFFAOYSA-N
XLogP1.84
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 102407632
2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 10805414
2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 58708265
2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione
CID 151015971
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 20581734
2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 94850068
(2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 29217332
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-tert-butyl-4-nitroisoindole-1,3-dione
CID 5220044
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
trimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate
CID 169095954
1-(2-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (CID 46242617) is 2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is COc1cccc(C2NC(=O)C2(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1OC.
What is the InChIKey of 2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The InChIKey is LBMMDGYQSJJYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-20(16(21-19(20)26)11-7-5-9-13(29-2)15(11)30-3)22-17(24)10-6-4-8-12(23(27)28)14(10)18(22)25/h4-9,16H,1-3H3,(H,21,26).
What are the key properties of 2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 411.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 46242617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).