1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide

C9H19N3O3 — CID 163141049

IUPAC1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide
SMILESCC=CC(=O)NCC(C(C)C)[NH+]([O-])NO
InChIInChI=1S/C9H19N3O3/c1-4-5-9(13)10-6-8(7(2)3)12(15)11-14/h4-5,7-8,11-12,14H,6H2,1-3H3,(H,10,13)
InChIKeyJUKSCELESOKZPH-UHFFFAOYSA-N
MW217.27 g/mol
LogP-1.02
Rot. Bonds6

About 1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide

1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide (PubChem CID 163141049) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide.

Molecular Properties

Compound Name1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide
PubChem CID163141049
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Name1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide
SMILESCC=CC(=O)NCC(C(C)C)[NH+]([O-])NO
InChIInChI=1S/C9H19N3O3/c1-4-5-9(13)10-6-8(7(2)3)12(15)11-14/h4-5,7-8,11-12,14H,6H2,1-3H3,(H,10,13)
InChIKeyJUKSCELESOKZPH-UHFFFAOYSA-N
XLogP-1.02
TPSA88.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide?
The IUPAC name of 1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide (CID 163141049) is 1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide.
What is the SMILES notation for 1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide?
The canonical SMILES for 1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide is CC=CC(=O)NCC(C(C)C)[NH+]([O-])NO.
What is the InChIKey of 1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide?
The InChIKey is JUKSCELESOKZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3/c1-4-5-9(13)10-6-8(7(2)3)12(15)11-14/h4-5,7-8,11-12,14H,6H2,1-3H3,(H,10,13).
What are the key properties of 1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide?
1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide has a molecular weight of 217.27 g/mol, XLogP of -1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-2-enoylamino)-N-(hydroxyamino)-3-methylbutan-2-amine oxide is sourced from PubChem (CID 163141049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).