N-(2-acetyl-3-hydroxybut-2-enimidoyl)benzamide

C13H14N2O3 — CID 154792010

IUPACN-(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)
InChIKeyVBLOZTSAKUTYDM-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.81
Rot. Bonds3

About N-(2-acetyl-3-hydroxybut-2-enimidoyl)benzamide

N-(2-acetyl-3-hydroxybut-2-enimidoyl)benzamide (PubChem CID 154792010) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-(2-acetyl-3-hydroxybut-2-enimidoyl)benzamide.

Molecular Properties

Compound NameN-(2-acetyl-3-hydroxybut-2-enimidoyl)benzamide
PubChem CID154792010
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-(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)
InChIKeyVBLOZTSAKUTYDM-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3-hydroxybut-2-enimidoyl)benzamide?
The IUPAC name of N-(2-acetyl-3-hydroxybut-2-enimidoyl)benzamide (CID 154792010) is N-(2-acetyl-3-hydroxybut-2-enimidoyl)benzamide.
What is the SMILES notation for N-(2-acetyl-3-hydroxybut-2-enimidoyl)benzamide?
The canonical SMILES for N-(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-(2-acetyl-3-hydroxybut-2-enimidoyl)benzamide?
The InChIKey is VBLOZTSAKUTYDM-UHFFFAOYSA-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).
What are the key properties of N-(2-acetyl-3-hydroxybut-2-enimidoyl)benzamide?
N-(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-(2-acetyl-3-hydroxybut-2-enimidoyl)benzamide is sourced from PubChem (CID 154792010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).