2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole

C13H13N3O4 — CID 16728950

IUPAC2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1(COc2ccccc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C13H13N3O4/c1-13(9-19-10-5-3-2-4-6-10)8-15-7-11(16(17)18)14-12(15)20-13/h2-7H,8-9H2,1H3
InChIKeyWDFNGBTYSVHPTN-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.02
Rot. Bonds4

About 2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole

2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 16728950) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID16728950
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1(COc2ccccc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C13H13N3O4/c1-13(9-19-10-5-3-2-4-6-10)8-15-7-11(16(17)18)14-12(15)20-13/h2-7H,8-9H2,1H3
InChIKeyWDFNGBTYSVHPTN-UHFFFAOYSA-N
XLogP2.02
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.02
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 2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of 2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole (CID 16728950) is 2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for 2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for 2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole is CC1(COc2ccccc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is WDFNGBTYSVHPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-13(9-19-10-5-3-2-4-6-10)8-15-7-11(16(17)18)14-12(15)20-13/h2-7H,8-9H2,1H3.
What are the key properties of 2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole?
2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 275.26 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 16728950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).