O-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine

C13H13N3O — CID 22631181

IUPACO-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine
SMILESNOC/C=C/c1cccc(-c2ncccn2)c1
InChIInChI=1S/C13H13N3O/c14-17-9-2-5-11-4-1-6-12(10-11)13-15-7-3-8-16-13/h1-8,10H,9,14H2/b5-2+
InChIKeyAIFYOEKPQWHFMS-GORDUTHDSA-N
MW227.27 g/mol
LogP2.05
Rot. Bonds4

About O-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine

O-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine (PubChem CID 22631181) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is O-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine.

Molecular Properties

Compound NameO-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine
PubChem CID22631181
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC NameO-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine
SMILESNOC/C=C/c1cccc(-c2ncccn2)c1
InChIInChI=1S/C13H13N3O/c14-17-9-2-5-11-4-1-6-12(10-11)13-15-7-3-8-16-13/h1-8,10H,9,14H2/b5-2+
InChIKeyAIFYOEKPQWHFMS-GORDUTHDSA-N
XLogP2.05
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine?
The IUPAC name of O-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine (CID 22631181) is O-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine.
What is the SMILES notation for O-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine?
The canonical SMILES for O-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine is NOC/C=C/c1cccc(-c2ncccn2)c1.
What is the InChIKey of O-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine?
The InChIKey is AIFYOEKPQWHFMS-GORDUTHDSA-N. The full InChI is InChI=1S/C13H13N3O/c14-17-9-2-5-11-4-1-6-12(10-11)13-15-7-3-8-16-13/h1-8,10H,9,14H2/b5-2+.
What are the key properties of O-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine?
O-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine has a molecular weight of 227.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine is sourced from PubChem (CID 22631181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).