3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one

C11H10FN3O5 — CID 71970368

IUPAC3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one
SMILESCOCc1nn(Cc2ccc([N+](=O)[O-])cc2F)c(=O)o1
InChIInChI=1S/C11H10FN3O5/c1-19-6-10-13-14(11(16)20-10)5-7-2-3-8(15(17)18)4-9(7)12/h2-4H,5-6H2,1H3
InChIKeyBOJYAKAHBSUHQW-UHFFFAOYSA-N
MW283.22 g/mol
LogP1.08
Rot. Bonds5

About 3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one

3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one (PubChem CID 71970368) has the molecular formula C11H10FN3O5 and a molecular weight of 283.22 g/mol. Its IUPAC name is 3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one
PubChem CID71970368
Molecular FormulaC11H10FN3O5
Molecular Weight283.22 g/mol
Exact Mass283.06
IUPAC Name3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one
SMILESCOCc1nn(Cc2ccc([N+](=O)[O-])cc2F)c(=O)o1
InChIInChI=1S/C11H10FN3O5/c1-19-6-10-13-14(11(16)20-10)5-7-2-3-8(15(17)18)4-9(7)12/h2-4H,5-6H2,1H3
InChIKeyBOJYAKAHBSUHQW-UHFFFAOYSA-N
XLogP1.08
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 51.08
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 3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one (CID 71970368) is 3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one is COCc1nn(Cc2ccc([N+](=O)[O-])cc2F)c(=O)o1.
What is the InChIKey of 3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one?
The InChIKey is BOJYAKAHBSUHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O5/c1-19-6-10-13-14(11(16)20-10)5-7-2-3-8(15(17)18)4-9(7)12/h2-4H,5-6H2,1H3.
What are the key properties of 3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one?
3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one has a molecular weight of 283.22 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-nitrophenyl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 71970368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).