O-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine

C9H16N4O2 — CID 116807957

IUPACO-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine
SMILESNOCc1nc(N2CCCCCC2)no1
InChIInChI=1S/C9H16N4O2/c10-14-7-8-11-9(12-15-8)13-5-3-1-2-4-6-13/h1-7,10H2
InChIKeyBHGIQSRORDEWSH-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.84
Rot. Bonds3

About O-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine

O-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine (PubChem CID 116807957) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is O-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine.

Molecular Properties

Compound NameO-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine
PubChem CID116807957
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC NameO-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine
SMILESNOCc1nc(N2CCCCCC2)no1
InChIInChI=1S/C9H16N4O2/c10-14-7-8-11-9(12-15-8)13-5-3-1-2-4-6-13/h1-7,10H2
InChIKeyBHGIQSRORDEWSH-UHFFFAOYSA-N
XLogP0.84
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 83618709
2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methoxy]ethanamine
CID 116806808
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 116808839
1-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]cyclobutan-1-amine
CID 116806939
acetamide;[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 145151189
3-methyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 116807044
2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)acetonitrile
CID 106527584
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116808997
2-methoxy-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 103157980
N-[2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 116808047
N-[(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]cyclopropanamine
CID 116807158
[2-[(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]methanamine
CID 116807107

Frequently Asked Questions

What is the IUPAC name of O-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine?
The IUPAC name of O-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine (CID 116807957) is O-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine.
What is the SMILES notation for O-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine?
The canonical SMILES for O-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine is NOCc1nc(N2CCCCCC2)no1.
What is the InChIKey of O-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine?
The InChIKey is BHGIQSRORDEWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c10-14-7-8-11-9(12-15-8)13-5-3-1-2-4-6-13/h1-7,10H2.
What are the key properties of O-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine?
O-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine has a molecular weight of 212.25 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine is sourced from PubChem (CID 116807957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).