3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one

C10H11N3O3 — CID 122188642

IUPAC3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one
SMILESCOc1nn(Cc2ccccc2N)c(=O)o1
InChIInChI=1S/C10H11N3O3/c1-15-9-12-13(10(14)16-9)6-7-4-2-3-5-8(7)11/h2-5H,6,11H2,1H3
InChIKeyLRUMBAXRXCUSFW-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.48
Rot. Bonds3

About 3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one

3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one (PubChem CID 122188642) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one
PubChem CID122188642
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one
SMILESCOc1nn(Cc2ccccc2N)c(=O)o1
InChIInChI=1S/C10H11N3O3/c1-15-9-12-13(10(14)16-9)6-7-4-2-3-5-8(7)11/h2-5H,6,11H2,1H3
InChIKeyLRUMBAXRXCUSFW-UHFFFAOYSA-N
XLogP0.48
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one (CID 122188642) is 3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one is COc1nn(Cc2ccccc2N)c(=O)o1.
What is the InChIKey of 3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one?
The InChIKey is LRUMBAXRXCUSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-15-9-12-13(10(14)16-9)6-7-4-2-3-5-8(7)11/h2-5H,6,11H2,1H3.
What are the key properties of 3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one?
3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one has a molecular weight of 221.22 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)methyl]-5-methoxy-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 122188642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).