4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole

C15H11N5O3 — CID 4271792

IUPAC4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(N2CCN=C2c2ccccc2)ccc2nonc12
InChIInChI=1S/C15H11N5O3/c21-20(22)14-12(7-6-11-13(14)18-23-17-11)19-9-8-16-15(19)10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyKDAZUZFRWSMKMR-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.40
Rot. Bonds3

About 4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole

4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole (PubChem CID 4271792) has the molecular formula C15H11N5O3 and a molecular weight of 309.28 g/mol. Its IUPAC name is 4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole
PubChem CID4271792
Molecular FormulaC15H11N5O3
Molecular Weight309.28 g/mol
Exact Mass309.09
IUPAC Name4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(N2CCN=C2c2ccccc2)ccc2nonc12
InChIInChI=1S/C15H11N5O3/c21-20(22)14-12(7-6-11-13(14)18-23-17-11)19-9-8-16-15(19)10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyKDAZUZFRWSMKMR-UHFFFAOYSA-N
XLogP2.40
TPSA97.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole?
The IUPAC name of 4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole (CID 4271792) is 4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole?
The canonical SMILES for 4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole is O=[N+]([O-])c1c(N2CCN=C2c2ccccc2)ccc2nonc12.
What is the InChIKey of 4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole?
The InChIKey is KDAZUZFRWSMKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O3/c21-20(22)14-12(7-6-11-13(14)18-23-17-11)19-9-8-16-15(19)10-4-2-1-3-5-10/h1-7H,8-9H2.
What are the key properties of 4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole?
4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole has a molecular weight of 309.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 4271792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).