[1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate

C16H16N4O6 — CID 14987923

IUPAC[1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate
SMILESO=C(OC(CN1CCOC1=O)Cn1ccnc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H16N4O6/c21-14(12-4-2-1-3-5-12)26-13(11-19-8-9-25-16(19)22)10-18-7-6-17-15(18)20(23)24/h1-7,13H,8-11H2
InChIKeyREJCOSOJMCNLOI-UHFFFAOYSA-N
MW360.33 g/mol
LogP1.47
Rot. Bonds7

About [1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate

[1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate (PubChem CID 14987923) has the molecular formula C16H16N4O6 and a molecular weight of 360.33 g/mol. Its IUPAC name is [1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate
PubChem CID14987923
Molecular FormulaC16H16N4O6
Molecular Weight360.33 g/mol
Exact Mass360.11
IUPAC Name[1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate
SMILESO=C(OC(CN1CCOC1=O)Cn1ccnc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H16N4O6/c21-14(12-4-2-1-3-5-12)26-13(11-19-8-9-25-16(19)22)10-18-7-6-17-15(18)20(23)24/h1-7,13H,8-11H2
InChIKeyREJCOSOJMCNLOI-UHFFFAOYSA-N
XLogP1.47
TPSA116.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate?
The IUPAC name of [1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate (CID 14987923) is [1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate.
What is the SMILES notation for [1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate?
The canonical SMILES for [1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate is O=C(OC(CN1CCOC1=O)Cn1ccnc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate?
The InChIKey is REJCOSOJMCNLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6/c21-14(12-4-2-1-3-5-12)26-13(11-19-8-9-25-16(19)22)10-18-7-6-17-15(18)20(23)24/h1-7,13H,8-11H2.
What are the key properties of [1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate?
[1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate has a molecular weight of 360.33 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate is sourced from PubChem (CID 14987923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).