3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one

C15H15NO3 — CID 135472890

IUPAC3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1ccc(/N=C/c2c(O)cc(C)oc2=O)c(C)c1
InChIInChI=1S/C15H15NO3/c1-9-4-5-13(10(2)6-9)16-8-12-14(17)7-11(3)19-15(12)18/h4-8,17H,1-3H3/b16-8+
InChIKeyQMKHMCSEHPAUME-LZYBPNLTSA-N
MW257.29 g/mol
LogP3.02
Rot. Bonds2

About 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one

3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135472890) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135472890
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1ccc(/N=C/c2c(O)cc(C)oc2=O)c(C)c1
InChIInChI=1S/C15H15NO3/c1-9-4-5-13(10(2)6-9)16-8-12-14(17)7-11(3)19-15(12)18/h4-8,17H,1-3H3/b16-8+
InChIKeyQMKHMCSEHPAUME-LZYBPNLTSA-N
XLogP3.02
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-3-[(3-methylanilino)methylidene]pyran-2,4-dione
CID 135444432
4-hydroxy-6-methyl-2-oxo-2H-pyran-3-carbaldehyde N-(4-methylphenyl)hydrazone
CID 135501742
(Z)-6-methyl-3-(((3-(trifluoromethyl)phenyl)amino)methylene)-2H-pyran-2,4(3H)-dione
CID 135432822
3-{[(4-Fluorophenyl)amino]methylene}-6-methylpyran-2,4-dione
CID 135476280
6-Methyl-3-({[2-(trifluoromethyl)phenyl]amino}methylene)pyran-2,4-dione
CID 135489601
6-Methyl-3-[(phenylamino)methylene]pyran-2,4-dione
CID 135424150
Methyl 2-(anilinomethylidene)-3-oxobutanoate
CID 135441121
3-{[(4-Iodophenyl)amino]methylene}-6-methylpyran-2,4-dione
CID 135408105
6-Methyl-3-[(4-methylanilino)methylidene]pyran-2,4-dione
CID 135464927
(E)-6-methyl-2-oxo-3-[1-(p-tolyliminio)ethyl]-2H-pyran-4-olate
CID 137274108
3-{[(3-Fluorophenyl)amino]methylene}-6-methylpyran-2,4-dione
CID 135500638
ethyl (Z)-2-[(5-fluoro-2-methylphenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 145543532

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one (CID 135472890) is 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one is Cc1ccc(/N=C/c2c(O)cc(C)oc2=O)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is QMKHMCSEHPAUME-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H15NO3/c1-9-4-5-13(10(2)6-9)16-8-12-14(17)7-11(3)19-15(12)18/h4-8,17H,1-3H3/b16-8+.
What are the key properties of 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 257.29 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135472890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).