4-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one

C14H13NO3 — CID 135444432

IUPAC4-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one
SMILESCc1cccc(/N=C/c2c(O)cc(C)oc2=O)c1
InChIInChI=1S/C14H13NO3/c1-9-4-3-5-11(6-9)15-8-12-13(16)7-10(2)18-14(12)17/h3-8,16H,1-2H3/b15-8+
InChIKeyPHWCGUDNVRARSB-OVCLIPMQSA-N
MW243.26 g/mol
LogP2.71
Rot. Bonds2

About 4-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one

4-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one (PubChem CID 135444432) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one
PubChem CID135444432
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name4-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one
SMILESCc1cccc(/N=C/c2c(O)cc(C)oc2=O)c1
InChIInChI=1S/C14H13NO3/c1-9-4-3-5-11(6-9)15-8-12-13(16)7-10(2)18-14(12)17/h3-8,16H,1-2H3/b15-8+
InChIKeyPHWCGUDNVRARSB-OVCLIPMQSA-N
XLogP2.71
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.71
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-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one (CID 135444432) is 4-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one is Cc1cccc(/N=C/c2c(O)cc(C)oc2=O)c1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one?
The InChIKey is PHWCGUDNVRARSB-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H13NO3/c1-9-4-3-5-11(6-9)15-8-12-13(16)7-10(2)18-14(12)17/h3-8,16H,1-2H3/b15-8+.
What are the key properties of 4-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one has a molecular weight of 243.26 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(3-methylphenyl)iminomethyl]pyran-2-one is sourced from PubChem (CID 135444432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).