2-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione

C22H15N5O7 — CID 10276392

IUPAC2-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H](Cn1ccnc1[N+](=O)[O-])ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H15N5O7/c28-18-14-5-1-2-6-15(14)19(29)25(18)12-13(11-24-10-9-23-22(24)27(32)33)34-26-20(30)16-7-3-4-8-17(16)21(26)31/h1-10,13H,11-12H2/t13-/m0/s1
InChIKeyVRPQUBSVCZNCCM-ZDUSSCGKSA-N
MW461.39 g/mol
LogP1.68
Rot. Bonds7

About 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione

2-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione (PubChem CID 10276392) has the molecular formula C22H15N5O7 and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione
PubChem CID10276392
Molecular FormulaC22H15N5O7
Molecular Weight461.39 g/mol
Exact Mass461.10
IUPAC Name2-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H](Cn1ccnc1[N+](=O)[O-])ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H15N5O7/c28-18-14-5-1-2-6-15(14)19(29)25(18)12-13(11-24-10-9-23-22(24)27(32)33)34-26-20(30)16-7-3-4-8-17(16)21(26)31/h1-10,13H,11-12H2/t13-/m0/s1
InChIKeyVRPQUBSVCZNCCM-ZDUSSCGKSA-N
XLogP1.68
TPSA144.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione (CID 10276392) is 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@H](Cn1ccnc1[N+](=O)[O-])ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione?
The InChIKey is VRPQUBSVCZNCCM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H15N5O7/c28-18-14-5-1-2-6-15(14)19(29)25(18)12-13(11-24-10-9-23-22(24)27(32)33)34-26-20(30)16-7-3-4-8-17(16)21(26)31/h1-10,13H,11-12H2/t13-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione?
2-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione has a molecular weight of 461.39 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 10276392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).