6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one

C15H16N2O2 — CID 88662672

IUPAC6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one
SMILESC#CCOc1ccccc1/C=C/C1CCC(=O)NN1
InChIInChI=1S/C15H16N2O2/c1-2-11-19-14-6-4-3-5-12(14)7-8-13-9-10-15(18)17-16-13/h1,3-8,13,16H,9-11H2,(H,17,18)/b8-7+
InChIKeyMNTJDFLSHIPLGC-BQYQJAHWSA-N
MW256.31 g/mol
LogP1.50
Rot. Bonds4

About 6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one

6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one (PubChem CID 88662672) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one.

Molecular Properties

Compound Name6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one
PubChem CID88662672
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one
SMILESC#CCOc1ccccc1/C=C/C1CCC(=O)NN1
InChIInChI=1S/C15H16N2O2/c1-2-11-19-14-6-4-3-5-12(14)7-8-13-9-10-15(18)17-16-13/h1,3-8,13,16H,9-11H2,(H,17,18)/b8-7+
InChIKeyMNTJDFLSHIPLGC-BQYQJAHWSA-N
XLogP1.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one?
The IUPAC name of 6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one (CID 88662672) is 6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one.
What is the SMILES notation for 6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one?
The canonical SMILES for 6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one is C#CCOc1ccccc1/C=C/C1CCC(=O)NN1.
What is the InChIKey of 6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one?
The InChIKey is MNTJDFLSHIPLGC-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-2-11-19-14-6-4-3-5-12(14)7-8-13-9-10-15(18)17-16-13/h1,3-8,13,16H,9-11H2,(H,17,18)/b8-7+.
What are the key properties of 6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one?
6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one has a molecular weight of 256.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]diazinan-3-one is sourced from PubChem (CID 88662672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).