O-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane

C6H13NO — CID 143339293

IUPACO-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane
SMILESC=C/C=C\ON.CC
InChIInChI=1S/C4H7NO.C2H6/c1-2-3-4-6-5;1-2/h2-4H,1,5H2;1-2H3/b4-3-;
InChIKeySSIMNBIRVFUSQE-LNKPDPKZSA-N
MW115.18 g/mol
LogP1.60
Rot. Bonds2

About O-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane

O-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane (PubChem CID 143339293) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is O-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane.

Molecular Properties

Compound NameO-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane
PubChem CID143339293
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC NameO-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane
SMILESC=C/C=C\ON.CC
InChIInChI=1S/C4H7NO.C2H6/c1-2-3-4-6-5;1-2/h2-4H,1,5H2;1-2H3/b4-3-;
InChIKeySSIMNBIRVFUSQE-LNKPDPKZSA-N
XLogP1.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane?
The IUPAC name of O-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane (CID 143339293) is O-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane.
What is the SMILES notation for O-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane?
The canonical SMILES for O-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane is C=C/C=C\ON.CC.
What is the InChIKey of O-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane?
The InChIKey is SSIMNBIRVFUSQE-LNKPDPKZSA-N. The full InChI is InChI=1S/C4H7NO.C2H6/c1-2-3-4-6-5;1-2/h2-4H,1,5H2;1-2H3/b4-3-;.
What are the key properties of O-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane?
O-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane has a molecular weight of 115.18 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1Z)-buta-1,3-dienyl]hydroxylamine;ethane is sourced from PubChem (CID 143339293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).