3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole

C11H13N5O4 — CID 100676091

IUPAC3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole
SMILESCn1cnc([N+](=O)[O-])c1-c1noc(C2CCOCC2)n1
InChIInChI=1S/C11H13N5O4/c1-15-6-12-10(16(17)18)8(15)9-13-11(20-14-9)7-2-4-19-5-3-7/h6-7H,2-5H2,1H3
InChIKeyTWCOHZMMVCPASD-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.27
Rot. Bonds3

About 3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole

3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole (PubChem CID 100676091) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is 3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole
PubChem CID100676091
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole
SMILESCn1cnc([N+](=O)[O-])c1-c1noc(C2CCOCC2)n1
InChIInChI=1S/C11H13N5O4/c1-15-6-12-10(16(17)18)8(15)9-13-11(20-14-9)7-2-4-19-5-3-7/h6-7H,2-5H2,1H3
InChIKeyTWCOHZMMVCPASD-UHFFFAOYSA-N
XLogP1.27
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.27
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 3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole (CID 100676091) is 3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole is Cn1cnc([N+](=O)[O-])c1-c1noc(C2CCOCC2)n1.
What is the InChIKey of 3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole?
The InChIKey is TWCOHZMMVCPASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4/c1-15-6-12-10(16(17)18)8(15)9-13-11(20-14-9)7-2-4-19-5-3-7/h6-7H,2-5H2,1H3.
What are the key properties of 3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole?
3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole has a molecular weight of 279.26 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-nitroimidazol-4-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 100676091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).