1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide

C9H15NO3 — CID 87718349

IUPAC1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide
SMILESC=CC[N+]([O-])(C(O)C=C)C(O)C=C
InChIInChI=1S/C9H15NO3/c1-4-7-10(13,8(11)5-2)9(12)6-3/h4-6,8-9,11-12H,1-3,7H2
InChIKeyUYEVADYTSKPAMF-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.50
Rot. Bonds6

About 1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide

1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide (PubChem CID 87718349) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide.

Molecular Properties

Compound Name1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide
PubChem CID87718349
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide
SMILESC=CC[N+]([O-])(C(O)C=C)C(O)C=C
InChIInChI=1S/C9H15NO3/c1-4-7-10(13,8(11)5-2)9(12)6-3/h4-6,8-9,11-12H,1-3,7H2
InChIKeyUYEVADYTSKPAMF-UHFFFAOYSA-N
XLogP0.50
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide?
The IUPAC name of 1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide (CID 87718349) is 1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide.
What is the SMILES notation for 1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide?
The canonical SMILES for 1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide is C=CC[N+]([O-])(C(O)C=C)C(O)C=C.
What is the InChIKey of 1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide?
The InChIKey is UYEVADYTSKPAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-7-10(13,8(11)5-2)9(12)6-3/h4-6,8-9,11-12H,1-3,7H2.
What are the key properties of 1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide?
1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide has a molecular weight of 185.22 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-(1-hydroxyprop-2-enyl)-N-prop-2-enylprop-2-en-1-amine oxide is sourced from PubChem (CID 87718349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).