4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one

C14H15NO3 — CID 135604523

IUPAC4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one
SMILESC/C(=N\c1ccccc1)C1=C(O)CC(C)OC1=O
InChIInChI=1S/C14H15NO3/c1-9-8-12(16)13(14(17)18-9)10(2)15-11-6-4-3-5-7-11/h3-7,9,16H,8H2,1-2H3/b15-10+
InChIKeyGDQWCYQWJQKMGT-XNTDXEJSSA-N
MW245.28 g/mol
LogP2.93
Rot. Bonds2

About 4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one

4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one (PubChem CID 135604523) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one
PubChem CID135604523
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one
SMILESC/C(=N\c1ccccc1)C1=C(O)CC(C)OC1=O
InChIInChI=1S/C14H15NO3/c1-9-8-12(16)13(14(17)18-9)10(2)15-11-6-4-3-5-7-11/h3-7,9,16H,8H2,1-2H3/b15-10+
InChIKeyGDQWCYQWJQKMGT-XNTDXEJSSA-N
XLogP2.93
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.93
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

4-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-2-methyl-2H-furan-5-one
CID 135421097
2-benzyl-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-1,2-dihydropyrrol-5-one
CID 135427136
5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one
CID 71436491
(2R)-5-ethyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 98653443
(2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
CID 136846996
4-(C-methyl-N-phenylcarbonimidoyl)phenol
CID 135442227
3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-(C-methyl-N-phenylcarbonimidoyl)-1,2-dihydropyrrol-5-one
CID 135500557
6-hydroxy-5-(C-methyl-N-phenylcarbonimidoyl)-1,3-thiazine-2,4-dione
CID 136828202
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
1-[3-(C-methyl-N-phenylcarbonimidoyl)-2-benzofuran-1-yl]-N-phenylethanimine
CID 90442429
(2R)-2-[(4-fluorophenyl)methyl]-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-1,2-dihydropyrrol-5-one
CID 136734365
5,7-dihydroxy-2-methyl-2,3-dihydrochromen-4-one;phenol
CID 162376835

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one (CID 135604523) is 4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one is C/C(=N\c1ccccc1)C1=C(O)CC(C)OC1=O.
What is the InChIKey of 4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one?
The InChIKey is GDQWCYQWJQKMGT-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9-8-12(16)13(14(17)18-9)10(2)15-11-6-4-3-5-7-11/h3-7,9,16H,8H2,1-2H3/b15-10+.
What are the key properties of 4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one?
4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one has a molecular weight of 245.28 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 135604523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).