4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one

C15H17NO3 — CID 135421097

IUPAC4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one
SMILESC/C(=N\c1ccc(C)c(C)c1)C1=C(O)C(C)OC1=O
InChIInChI=1S/C15H17NO3/c1-8-5-6-12(7-9(8)2)16-10(3)13-14(17)11(4)19-15(13)18/h5-7,11,17H,1-4H3/b16-10+
InChIKeySYMMKPQGRKDZAF-MHWRWJLKSA-N
MW259.31 g/mol
LogP3.15
Rot. Bonds2

About 4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one

4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one (PubChem CID 135421097) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one
PubChem CID135421097
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one
SMILESC/C(=N\c1ccc(C)c(C)c1)C1=C(O)C(C)OC1=O
InChIInChI=1S/C15H17NO3/c1-8-5-6-12(7-9(8)2)16-10(3)13-14(17)11(4)19-15(13)18/h5-7,11,17H,1-4H3/b16-10+
InChIKeySYMMKPQGRKDZAF-MHWRWJLKSA-N
XLogP3.15
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.15
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 4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one (CID 135421097) is 4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one is C/C(=N\c1ccc(C)c(C)c1)C1=C(O)C(C)OC1=O.
What is the InChIKey of 4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one?
The InChIKey is SYMMKPQGRKDZAF-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H17NO3/c1-8-5-6-12(7-9(8)2)16-10(3)13-14(17)11(4)19-15(13)18/h5-7,11,17H,1-4H3/b16-10+.
What are the key properties of 4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one?
4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one has a molecular weight of 259.31 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one is sourced from PubChem (CID 135421097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).