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

C13H13NO3 — CID 135421538

IUPAC4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one
SMILESC/C(=N\Cc1ccccc1)C1=C(O)COC1=O
InChIInChI=1S/C13H13NO3/c1-9(12-11(15)8-17-13(12)16)14-7-10-5-3-2-4-6-10/h2-6,15H,7-8H2,1H3/b14-9+
InChIKeyOBYJAIXLAZKGPN-NTEUORMPSA-N
MW231.25 g/mol
LogP2.02
Rot. Bonds3

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

4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one (PubChem CID 135421538) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one
PubChem CID135421538
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one
SMILESC/C(=N\Cc1ccccc1)C1=C(O)COC1=O
InChIInChI=1S/C13H13NO3/c1-9(12-11(15)8-17-13(12)16)14-7-10-5-3-2-4-6-10/h2-6,15H,7-8H2,1H3/b14-9+
InChIKeyOBYJAIXLAZKGPN-NTEUORMPSA-N
XLogP2.02
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.02
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-2H-furan-5-one?
The IUPAC name of 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one (CID 135421538) is 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one.
What is the SMILES notation for 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one?
The canonical SMILES for 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one is C/C(=N\Cc1ccccc1)C1=C(O)COC1=O.
What is the InChIKey of 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one?
The InChIKey is OBYJAIXLAZKGPN-NTEUORMPSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(12-11(15)8-17-13(12)16)14-7-10-5-3-2-4-6-10/h2-6,15H,7-8H2,1H3/b14-9+.
What are the key properties of 4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one?
4-(N-benzyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one has a molecular weight of 231.25 g/mol, XLogP of 2.02, 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-2H-furan-5-one is sourced from PubChem (CID 135421538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).