[3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate

C11H15N3O7 — CID 15623416

IUPAC[3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)OCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O7/c1-8(15)19-5-10(6-20-9(2)16)21-7-13-4-3-12-11(13)14(17)18/h3-4,10H,5-7H2,1-2H3
InChIKeyCBOOTRXEMHDXPD-UHFFFAOYSA-N
MW301.26 g/mol
LogP0.26
Rot. Bonds8

About [3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate

[3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate (PubChem CID 15623416) has the molecular formula C11H15N3O7 and a molecular weight of 301.26 g/mol. Its IUPAC name is [3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate
PubChem CID15623416
Molecular FormulaC11H15N3O7
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name[3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)OCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O7/c1-8(15)19-5-10(6-20-9(2)16)21-7-13-4-3-12-11(13)14(17)18/h3-4,10H,5-7H2,1-2H3
InChIKeyCBOOTRXEMHDXPD-UHFFFAOYSA-N
XLogP0.26
TPSA122.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 50.26
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate (CID 15623416) is [3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate is CC(=O)OCC(COC(C)=O)OCn1ccnc1[N+](=O)[O-].
What is the InChIKey of [3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate?
The InChIKey is CBOOTRXEMHDXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O7/c1-8(15)19-5-10(6-20-9(2)16)21-7-13-4-3-12-11(13)14(17)18/h3-4,10H,5-7H2,1-2H3.
What are the key properties of [3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate?
[3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate has a molecular weight of 301.26 g/mol, XLogP of 0.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate is sourced from PubChem (CID 15623416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).