6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one

C17H20N2O3 — CID 139224692

IUPAC6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one
SMILESC/C(=N\O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H20N2O3/c1-11(18-22)15-13(20)10-14(17(2,3)4)19(16(15)21)12-8-6-5-7-9-12/h5-10,20,22H,1-4H3/b18-11+
InChIKeyXIYFUJHDUBNNCD-WOJGMQOQSA-N
MW300.36 g/mol
LogP3.04
Rot. Bonds2

About 6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one

6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one (PubChem CID 139224692) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one.

Molecular Properties

Compound Name6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one
PubChem CID139224692
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one
SMILESC/C(=N\O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H20N2O3/c1-11(18-22)15-13(20)10-14(17(2,3)4)19(16(15)21)12-8-6-5-7-9-12/h5-10,20,22H,1-4H3/b18-11+
InChIKeyXIYFUJHDUBNNCD-WOJGMQOQSA-N
XLogP3.04
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one?
The IUPAC name of 6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one (CID 139224692) is 6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one.
What is the SMILES notation for 6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one?
The canonical SMILES for 6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one is C/C(=N\O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O.
What is the InChIKey of 6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one?
The InChIKey is XIYFUJHDUBNNCD-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11(18-22)15-13(20)10-14(17(2,3)4)19(16(15)21)12-8-6-5-7-9-12/h5-10,20,22H,1-4H3/b18-11+.
What are the key properties of 6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one?
6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one has a molecular weight of 300.36 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-phenylpyridin-2-one is sourced from PubChem (CID 139224692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).