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

C19H15N3O7 — CID 102407632

IUPAC2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESCOc1ccc([C@H]2NC(=O)[C@H]2N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1OC
InChIInChI=1S/C19H15N3O7/c1-28-12-7-6-9(8-13(12)29-2)15-16(17(23)20-15)21-18(24)10-4-3-5-11(22(26)27)14(10)19(21)25/h3-8,15-16H,1-2H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyUIUZDXJMTVNMKP-CVEARBPZSA-N
MW397.34 g/mol
LogP1.45
Rot. Bonds5

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

2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (PubChem CID 102407632) has the molecular formula C19H15N3O7 and a molecular weight of 397.34 g/mol. Its IUPAC name is 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
PubChem CID102407632
Molecular FormulaC19H15N3O7
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESCOc1ccc([C@H]2NC(=O)[C@H]2N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1OC
InChIInChI=1S/C19H15N3O7/c1-28-12-7-6-9(8-13(12)29-2)15-16(17(23)20-15)21-18(24)10-4-3-5-11(22(26)27)14(10)19(21)25/h3-8,15-16H,1-2H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyUIUZDXJMTVNMKP-CVEARBPZSA-N
XLogP1.45
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 51.45
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'}

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Related Compounds

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
2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 6617930
2-[1-(3-fluoro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 15991908
2-[(2R,3S)-1-(4-chloro-2-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 98122274
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 20581734
2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 46242617
2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione
CID 151015971
2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 94850623
2-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 92847778
2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 92847780
2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
CID 159665010
4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione
CID 149005711

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (CID 102407632) is 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is COc1ccc([C@H]2NC(=O)[C@H]2N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1OC.
What is the InChIKey of 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The InChIKey is UIUZDXJMTVNMKP-CVEARBPZSA-N. The full InChI is InChI=1S/C19H15N3O7/c1-28-12-7-6-9(8-13(12)29-2)15-16(17(23)20-15)21-18(24)10-4-3-5-11(22(26)27)14(10)19(21)25/h3-8,15-16H,1-2H3,(H,20,23)/t15-,16+/m1/s1.
What are the key properties of 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 397.34 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 102407632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).