4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one

C14H15NO3 — CID 135423528

IUPAC4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one
SMILESC/C(=N\Cc1ccccc1)C1=C(O)C(C)OC1=O
InChIInChI=1S/C14H15NO3/c1-9(12-13(16)10(2)18-14(12)17)15-8-11-6-4-3-5-7-11/h3-7,10,16H,8H2,1-2H3/b15-9+
InChIKeyIFLHTOVJRHVZMC-OQLLNIDSSA-N
MW245.28 g/mol
LogP2.40
Rot. Bonds3

About 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one

4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one (PubChem CID 135423528) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one
PubChem CID135423528
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one
SMILESC/C(=N\Cc1ccccc1)C1=C(O)C(C)OC1=O
InChIInChI=1S/C14H15NO3/c1-9(12-13(16)10(2)18-14(12)17)15-8-11-6-4-3-5-7-11/h3-7,10,16H,8H2,1-2H3/b15-9+
InChIKeyIFLHTOVJRHVZMC-OQLLNIDSSA-N
XLogP2.40
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one?
The IUPAC name of 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one (CID 135423528) is 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one is C/C(=N\Cc1ccccc1)C1=C(O)C(C)OC1=O.
What is the InChIKey of 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one?
The InChIKey is IFLHTOVJRHVZMC-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9(12-13(16)10(2)18-14(12)17)15-8-11-6-4-3-5-7-11/h3-7,10,16H,8H2,1-2H3/b15-9+.
What are the key properties of 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one?
4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one has a molecular weight of 245.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2-methyl-2H-furan-5-one is sourced from PubChem (CID 135423528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).