2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione

C25H16ClN3O7 — CID 92847780

IUPAC2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESCc1c(Cl)cccc1N1C(=O)[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H16ClN3O7/c1-12-15(26)5-3-6-16(12)27-21(13-8-9-18-19(10-13)36-11-35-18)22(25(27)32)28-23(30)14-4-2-7-17(29(33)34)20(14)24(28)31/h2-10,21-22H,11H2,1H3/t21-,22+/m1/s1
InChIKeyQTZBMRFBFXQMJK-YADHBBJMSA-N
MW505.87 g/mol
LogP4.04
Rot. Bonds4

About 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione

2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (PubChem CID 92847780) has the molecular formula C25H16ClN3O7 and a molecular weight of 505.87 g/mol. Its IUPAC name is 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
PubChem CID92847780
Molecular FormulaC25H16ClN3O7
Molecular Weight505.87 g/mol
Exact Mass505.07
IUPAC Name2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESCc1c(Cl)cccc1N1C(=O)[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H16ClN3O7/c1-12-15(26)5-3-6-16(12)27-21(13-8-9-18-19(10-13)36-11-35-18)22(25(27)32)28-23(30)14-4-2-7-17(29(33)34)20(14)24(28)31/h2-10,21-22H,11H2,1H3/t21-,22+/m1/s1
InChIKeyQTZBMRFBFXQMJK-YADHBBJMSA-N
XLogP4.04
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.87
LogP ≤ 54.04
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 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) is 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is Cc1c(Cl)cccc1N1C(=O)[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The InChIKey is QTZBMRFBFXQMJK-YADHBBJMSA-N. The full InChI is InChI=1S/C25H16ClN3O7/c1-12-15(26)5-3-6-16(12)27-21(13-8-9-18-19(10-13)36-11-35-18)22(25(27)32)28-23(30)14-4-2-7-17(29(33)34)20(14)24(28)31/h2-10,21-22H,11H2,1H3/t21-,22+/m1/s1.
What are the key properties of 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 505.87 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 92847780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).