3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one

C11H10N4O3 — CID 114218084

IUPAC3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one
SMILESNCc1nc(Cn2c(=O)oc3ccccc32)no1
InChIInChI=1S/C11H10N4O3/c12-5-10-13-9(14-18-10)6-15-7-3-1-2-4-8(7)17-11(15)16/h1-4H,5-6,12H2
InChIKeyWZKGVVUHBCDNBM-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.48
Rot. Bonds3

About 3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one

3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 114218084) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID114218084
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one
SMILESNCc1nc(Cn2c(=O)oc3ccccc32)no1
InChIInChI=1S/C11H10N4O3/c12-5-10-13-9(14-18-10)6-15-7-3-1-2-4-8(7)17-11(15)16/h1-4H,5-6,12H2
InChIKeyWZKGVVUHBCDNBM-UHFFFAOYSA-N
XLogP0.48
TPSA100.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one
CID 53210082
3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-one
CID 17392838
[3-(pyrrol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 121210241
[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 114218088
[3-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752482
3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one
CID 80664476
3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53130446
N-(4-methylcyclohexyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53130451
3-[[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one
CID 97434445
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53130439
3-[(6-chloropyridazin-3-yl)methyl]-1,3-benzoxazol-2-one
CID 104513870
3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one
CID 64765748

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one (CID 114218084) is 3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one is NCc1nc(Cn2c(=O)oc3ccccc32)no1.
What is the InChIKey of 3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is WZKGVVUHBCDNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c12-5-10-13-9(14-18-10)6-15-7-3-1-2-4-8(7)17-11(15)16/h1-4H,5-6,12H2.
What are the key properties of 3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one?
3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 246.23 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 114218084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).