3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one

C11H11NO2 — CID 154405896

IUPAC3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one
SMILES[H]/N=C(\C(=CO)C(C)=O)c1ccccc1
InChIInChI=1S/C11H11NO2/c1-8(14)10(7-13)11(12)9-5-3-2-4-6-9/h2-7,12-13H,1H3/b10-7?,12-11-
InChIKeyQJFLHPIHRHFSQT-SSYFSESVSA-N
MW189.21 g/mol
LogP2.09
Rot. Bonds3

About 3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one

3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one (PubChem CID 154405896) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one
PubChem CID154405896
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one
SMILES[H]/N=C(\C(=CO)C(C)=O)c1ccccc1
InChIInChI=1S/C11H11NO2/c1-8(14)10(7-13)11(12)9-5-3-2-4-6-9/h2-7,12-13H,1H3/b10-7?,12-11-
InChIKeyQJFLHPIHRHFSQT-SSYFSESVSA-N
XLogP2.09
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid
CID 178137992
2-imino-2-phenylacetamide
CID 18431878
2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid
CID 151168806
ethane;(Z)-4-imino-3-methyl-4-phenylbut-2-en-2-amine
CID 144506172
ethane;1-phenylpropane-1,2-dione
CID 91588764
(E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one
CID 143615484
2-imino-2-phenyl-N-propylacetamide
CID 59888029
N-(2,5-dimethylpyrrol-1-yl)-2-imino-2-phenylacetamide
CID 176944127
(3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one
CID 11357944
3-imino-2,3-diphenylprop-1-en-1-one
CID 11447363
ethane;1-phenylethanimine
CID 91121262
2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione
CID 86121634

Frequently Asked Questions

What is the IUPAC name of 3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one?
The IUPAC name of 3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one (CID 154405896) is 3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one?
The canonical SMILES for 3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one is [H]/N=C(\C(=CO)C(C)=O)c1ccccc1.
What is the InChIKey of 3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one?
The InChIKey is QJFLHPIHRHFSQT-SSYFSESVSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8(14)10(7-13)11(12)9-5-3-2-4-6-9/h2-7,12-13H,1H3/b10-7?,12-11-.
What are the key properties of 3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one?
3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one has a molecular weight of 189.21 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 154405896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).