N-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide

C13H14N2O3 — CID 138962877

IUPACN-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide
SMILES[H]/N=C(NC(=O)c1ccccc1)\C(C(C)=O)=C(\C)O
InChIInChI=1S/C13H14N2O3/c1-8(16)11(9(2)17)12(14)15-13(18)10-6-4-3-5-7-10/h3-7,16H,1-2H3,(H2,14,15,18)/b11-8-
InChIKeyVBLOZTSAKUTYDM-FLIBITNWSA-N
MW246.27 g/mol
LogP1.81
Rot. Bonds3

About N-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide

N-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide (PubChem CID 138962877) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide.

Molecular Properties

Compound NameN-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide
PubChem CID138962877
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide
SMILES[H]/N=C(NC(=O)c1ccccc1)\C(C(C)=O)=C(\C)O
InChIInChI=1S/C13H14N2O3/c1-8(16)11(9(2)17)12(14)15-13(18)10-6-4-3-5-7-10/h3-7,16H,1-2H3,(H2,14,15,18)/b11-8-
InChIKeyVBLOZTSAKUTYDM-FLIBITNWSA-N
XLogP1.81
TPSA90.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[amino(2,5-dioxocyclopentylidene)methyl]benzamide
CID 135417062
N-[Amino(4,4-dimethyl-2,6-dioxocyclohexylidene)-methyl]benzamide
CID 137346480
N-[Amino(1,3-dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]benzamide
CID 138376664
N-(benzenecarboximidoyl)-3-oxobutanamide
CID 145925504
N-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-fluorobenzamide
CID 142587351
4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
CID 161446012
2-fluoro-N-(3-methylbenzenecarboximidoyl)benzamide
CID 162352998
N-(3-amino-2-fluoroprop-2-enimidoyl)benzamide
CID 173502564
4-fluoro-N-(3-methyl-2-oxobutanimidoyl)benzamide
CID 173762509
N-(benzenecarboximidoyl)benzamide
CID 140973043
Methyl benzoylcarbamimidate
CID 150009425
3-Acetyl-2-benzoylamino-6-methyl-4-pyridone
CID 129801970

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide?
The IUPAC name of N-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide (CID 138962877) is N-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide.
What is the SMILES notation for N-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide?
The canonical SMILES for N-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide is [H]/N=C(NC(=O)c1ccccc1)\C(C(C)=O)=C(\C)O.
What is the InChIKey of N-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide?
The InChIKey is VBLOZTSAKUTYDM-FLIBITNWSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8(16)11(9(2)17)12(14)15-13(18)10-6-4-3-5-7-10/h3-7,16H,1-2H3,(H2,14,15,18)/b11-8-.
What are the key properties of N-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide?
N-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide has a molecular weight of 246.27 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-acetyl-3-hydroxybut-2-enimidoyl]benzamide is sourced from PubChem (CID 138962877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).