oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium

C13H16N2O2 — CID 19782430

IUPACoxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium
SMILESCC(=O)C(C)/N=[N+]([O-])/C=C(\C)c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-10(13-7-5-4-6-8-13)9-15(17)14-11(2)12(3)16/h4-9,11H,1-3H3/b10-9+,15-14-
InChIKeyGXOMFKQTTDCRMW-WHCIUJLISA-N
MW232.28 g/mol
LogP2.99
Rot. Bonds4

About oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium

oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium (PubChem CID 19782430) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium.

Molecular Properties

Compound Nameoxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium
PubChem CID19782430
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameoxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium
SMILESCC(=O)C(C)/N=[N+]([O-])/C=C(\C)c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-10(13-7-5-4-6-8-13)9-15(17)14-11(2)12(3)16/h4-9,11H,1-3H3/b10-9+,15-14-
InChIKeyGXOMFKQTTDCRMW-WHCIUJLISA-N
XLogP2.99
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium
CID 177396629
oxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium
CID 10242496
2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium
CID 177459584
N-(3-oxobutan-2-yl)benzenecarboximidate
CID 71416296
3-phenylbut-2-enoate
CID 6995278
4-phenyl-2-propan-2-ylpent-3-enoic acid
CID 54028132
4-phenylpent-3-en-2-one
CID 594380
N-(1-oxo-1-phenylpropan-2-yl)-1-phenylmethanimine oxide
CID 135050849
(3-methyl-1-nitrobut-1-en-2-yl)benzene
CID 67236691
3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium
CID 19432366
1-iodoprop-1-en-2-ylbenzene
CID 54065087
nitromethane;1-phenylethanone
CID 91277497

Frequently Asked Questions

What is the IUPAC name of oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium?
The IUPAC name of oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium (CID 19782430) is oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium.
What is the SMILES notation for oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium?
The canonical SMILES for oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium is CC(=O)C(C)/N=[N+]([O-])/C=C(\C)c1ccccc1.
What is the InChIKey of oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium?
The InChIKey is GXOMFKQTTDCRMW-WHCIUJLISA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10(13-7-5-4-6-8-13)9-15(17)14-11(2)12(3)16/h4-9,11H,1-3H3/b10-9+,15-14-.
What are the key properties of oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium?
oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium has a molecular weight of 232.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium is sourced from PubChem (CID 19782430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).