[(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium

C13H15ClN2O2 — CID 177396629

IUPAC[(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium
SMILESCC(=O)[C@H](C)/N=[N+]([O-])/C=C(\C)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN2O2/c1-9(12-5-4-6-13(14)7-12)8-16(18)15-10(2)11(3)17/h4-8,10H,1-3H3/b9-8+,16-15-/t10-/m0/s1
InChIKeyCAQIVBQXIVCUGZ-ATZMGIDFSA-N
MW266.73 g/mol
LogP3.64
Rot. Bonds4

About [(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium

[(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium (PubChem CID 177396629) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is [(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium.

Molecular Properties

Compound Name[(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium
PubChem CID177396629
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name[(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium
SMILESCC(=O)[C@H](C)/N=[N+]([O-])/C=C(\C)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN2O2/c1-9(12-5-4-6-13(14)7-12)8-16(18)15-10(2)11(3)17/h4-8,10H,1-3H3/b9-8+,16-15-/t10-/m0/s1
InChIKeyCAQIVBQXIVCUGZ-ATZMGIDFSA-N
XLogP3.64
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.64
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

oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium
CID 19782430
1-[(E)-but-2-en-2-yl]-3-chlorobenzene
CID 20717800
(E)-4-(3-chlorophenyl)pent-3-enoic acid
CID 83950160
3-chloro-N-(3-oxobutan-2-yl)benzamide
CID 64997142
1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene
CID 143764224
3-chloro-N-propan-2-ylbenzamide
CID 669184
(1Z)-1-(3-chlorophenyl)-1-hydroxyiminopropan-2-one
CID 131741133
1-(3-chlorophenyl)-2-propan-2-yloxyethanone
CID 43798807
N-[1-(3-chlorophenyl)ethylideneamino]-2,2-difluoroacetamide
CID 154807613
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium?
The IUPAC name of [(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium (CID 177396629) is [(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium.
What is the SMILES notation for [(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium?
The canonical SMILES for [(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium is CC(=O)[C@H](C)/N=[N+]([O-])/C=C(\C)c1cccc(Cl)c1.
What is the InChIKey of [(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium?
The InChIKey is CAQIVBQXIVCUGZ-ATZMGIDFSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-9(12-5-4-6-13(14)7-12)8-16(18)15-10(2)11(3)17/h4-8,10H,1-3H3/b9-8+,16-15-/t10-/m0/s1.
What are the key properties of [(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium?
[(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium has a molecular weight of 266.73 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(3-chlorophenyl)prop-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium is sourced from PubChem (CID 177396629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).