3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate

C15H14NO4- — CID 51398021

IUPAC3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate
SMILESCOc1ccc(/N=C(\C)c2c([O-])cc(C)oc2=O)cc1
InChIInChI=1S/C15H15NO4/c1-9-8-13(17)14(15(18)20-9)10(2)16-11-4-6-12(19-3)7-5-11/h4-8,17H,1-3H3/p-1/b16-10+
InChIKeyNOODLWVQVWLXJY-MHWRWJLKSA-M
MW272.28 g/mol
LogP2.17
Rot. Bonds3

About 3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate

3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate (PubChem CID 51398021) has the molecular formula C15H14NO4- and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate.

Molecular Properties

Compound Name3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate
PubChem CID51398021
Molecular FormulaC15H14NO4-
Molecular Weight272.28 g/mol
Exact Mass272.09
IUPAC Name3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate
SMILESCOc1ccc(/N=C(\C)c2c([O-])cc(C)oc2=O)cc1
InChIInChI=1S/C15H15NO4/c1-9-8-13(17)14(15(18)20-9)10(2)16-11-4-6-12(19-3)7-5-11/h4-8,17H,1-3H3/p-1/b16-10+
InChIKeyNOODLWVQVWLXJY-MHWRWJLKSA-M
XLogP2.17
TPSA74.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate?
The IUPAC name of 3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate (CID 51398021) is 3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate.
What is the SMILES notation for 3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate?
The canonical SMILES for 3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate is COc1ccc(/N=C(\C)c2c([O-])cc(C)oc2=O)cc1.
What is the InChIKey of 3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate?
The InChIKey is NOODLWVQVWLXJY-MHWRWJLKSA-M. The full InChI is InChI=1S/C15H15NO4/c1-9-8-13(17)14(15(18)20-9)10(2)16-11-4-6-12(19-3)7-5-11/h4-8,17H,1-3H3/p-1/b16-10+.
What are the key properties of 3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate?
3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate has a molecular weight of 272.28 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-6-methyl-2-oxopyran-4-olate is sourced from PubChem (CID 51398021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).