(NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine

C13H11N3O2 — CID 168824419

IUPAC(NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine
SMILESO/N=C/c1coc(C#CCCc2cccnc2)n1
InChIInChI=1S/C13H11N3O2/c17-15-9-12-10-18-13(16-12)6-2-1-4-11-5-3-7-14-8-11/h3,5,7-10,17H,1,4H2/b15-9+
InChIKeyVPBRVPNURADWEG-OQLLNIDSSA-N
MW241.25 g/mol
LogP1.86
Rot. Bonds3

About (NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine

(NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine (PubChem CID 168824419) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is (NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine
PubChem CID168824419
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name(NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine
SMILESO/N=C/c1coc(C#CCCc2cccnc2)n1
InChIInChI=1S/C13H11N3O2/c17-15-9-12-10-18-13(16-12)6-2-1-4-11-5-3-7-14-8-11/h3,5,7-10,17H,1,4H2/b15-9+
InChIKeyVPBRVPNURADWEG-OQLLNIDSSA-N
XLogP1.86
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine (CID 168824419) is (NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine is O/N=C/c1coc(C#CCCc2cccnc2)n1.
What is the InChIKey of (NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine?
The InChIKey is VPBRVPNURADWEG-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H11N3O2/c17-15-9-12-10-18-13(16-12)6-2-1-4-11-5-3-7-14-8-11/h3,5,7-10,17H,1,4H2/b15-9+.
What are the key properties of (NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine?
(NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine has a molecular weight of 241.25 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-(4-pyridin-3-ylbut-1-ynyl)-1,3-oxazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 168824419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).