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

C10H15NO3 — CID 135540717

IUPAC4-(N-butyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one
SMILESCCCC/N=C(\C)C1=C(O)COC1=O
InChIInChI=1S/C10H15NO3/c1-3-4-5-11-7(2)9-8(12)6-14-10(9)13/h12H,3-6H2,1-2H3/b11-7+
InChIKeyAYMGAQKZLWTSMV-YRNVUSSQSA-N
MW197.23 g/mol
LogP1.62
Rot. Bonds4

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

4-(N-butyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one (PubChem CID 135540717) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 4-(N-butyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name4-(N-butyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one
PubChem CID135540717
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name4-(N-butyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one
SMILESCCCC/N=C(\C)C1=C(O)COC1=O
InChIInChI=1S/C10H15NO3/c1-3-4-5-11-7(2)9-8(12)6-14-10(9)13/h12H,3-6H2,1-2H3/b11-7+
InChIKeyAYMGAQKZLWTSMV-YRNVUSSQSA-N
XLogP1.62
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(N-butyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one?
The IUPAC name of 4-(N-butyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one (CID 135540717) is 4-(N-butyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one.
What is the SMILES notation for 4-(N-butyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one?
The canonical SMILES for 4-(N-butyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one is CCCC/N=C(\C)C1=C(O)COC1=O.
What is the InChIKey of 4-(N-butyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one?
The InChIKey is AYMGAQKZLWTSMV-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-4-5-11-7(2)9-8(12)6-14-10(9)13/h12H,3-6H2,1-2H3/b11-7+.
What are the key properties of 4-(N-butyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one?
4-(N-butyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one has a molecular weight of 197.23 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-butyl-C-methylcarbonimidoyl)-3-hydroxy-2H-furan-5-one is sourced from PubChem (CID 135540717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).