1-(1,3-benzodioxol-5-yl)-4-nitroimidazole

C10H7N3O4 — CID 53231878

IUPAC1-(1,3-benzodioxol-5-yl)-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(-c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C10H7N3O4/c14-13(15)10-4-12(5-11-10)7-1-2-8-9(3-7)17-6-16-8/h1-5H,6H2
InChIKeyGLDYKWVOAOUJJN-UHFFFAOYSA-N
MW233.18 g/mol
LogP1.51
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-4-nitroimidazole

1-(1,3-benzodioxol-5-yl)-4-nitroimidazole (PubChem CID 53231878) has the molecular formula C10H7N3O4 and a molecular weight of 233.18 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-nitroimidazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-nitroimidazole
PubChem CID53231878
Molecular FormulaC10H7N3O4
Molecular Weight233.18 g/mol
Exact Mass233.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(-c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C10H7N3O4/c14-13(15)10-4-12(5-11-10)7-1-2-8-9(3-7)17-6-16-8/h1-5H,6H2
InChIKeyGLDYKWVOAOUJJN-UHFFFAOYSA-N
XLogP1.51
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-yl)-4-nitroimidazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-nitroimidazole (CID 53231878) is 1-(1,3-benzodioxol-5-yl)-4-nitroimidazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-nitroimidazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-nitroimidazole is O=[N+]([O-])c1cn(-c2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-nitroimidazole?
The InChIKey is GLDYKWVOAOUJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O4/c14-13(15)10-4-12(5-11-10)7-1-2-8-9(3-7)17-6-16-8/h1-5H,6H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-nitroimidazole?
1-(1,3-benzodioxol-5-yl)-4-nitroimidazole has a molecular weight of 233.18 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-nitroimidazole is sourced from PubChem (CID 53231878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).