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

C12H11NO3 — CID 135421536

IUPAC3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2H-furan-5-one
SMILESC/C(=N\c1ccccc1)C1=C(O)COC1=O
InChIInChI=1S/C12H11NO3/c1-8(11-10(14)7-16-12(11)15)13-9-5-3-2-4-6-9/h2-6,14H,7H2,1H3/b13-8+
InChIKeyHTVHSYGEKVVAOF-MDWZMJQESA-N
MW217.22 g/mol
LogP2.15
Rot. Bonds2

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

3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2H-furan-5-one (PubChem CID 135421536) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2H-furan-5-one
PubChem CID135421536
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2H-furan-5-one
SMILESC/C(=N\c1ccccc1)C1=C(O)COC1=O
InChIInChI=1S/C12H11NO3/c1-8(11-10(14)7-16-12(11)15)13-9-5-3-2-4-6-9/h2-6,14H,7H2,1H3/b13-8+
InChIKeyHTVHSYGEKVVAOF-MDWZMJQESA-N
XLogP2.15
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.15
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 3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2H-furan-5-one?
The IUPAC name of 3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2H-furan-5-one (CID 135421536) is 3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2H-furan-5-one is C/C(=N\c1ccccc1)C1=C(O)COC1=O.
What is the InChIKey of 3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2H-furan-5-one?
The InChIKey is HTVHSYGEKVVAOF-MDWZMJQESA-N. The full InChI is InChI=1S/C12H11NO3/c1-8(11-10(14)7-16-12(11)15)13-9-5-3-2-4-6-9/h2-6,14H,7H2,1H3/b13-8+.
What are the key properties of 3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2H-furan-5-one?
3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2H-furan-5-one has a molecular weight of 217.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2H-furan-5-one is sourced from PubChem (CID 135421536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).