1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one

C20H11BrF3N3O2 — CID 135972052

IUPAC1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(/N=C/c2ccc(Br)cc2O)c1=O
InChIInChI=1S/C20H11BrF3N3O2/c1-25-18-15(20(22,23)24)10-16(12-5-3-2-4-6-12)27(19(18)29)26-11-13-7-8-14(21)9-17(13)28/h2-11,28H/b26-11+
InChIKeyBSZULAHQNPOTAW-KBKYJPHKSA-N
MW462.23 g/mol
LogP5.44
Rot. Bonds3

About 1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one

1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 135972052) has the molecular formula C20H11BrF3N3O2 and a molecular weight of 462.23 g/mol. Its IUPAC name is 1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
PubChem CID135972052
Molecular FormulaC20H11BrF3N3O2
Molecular Weight462.23 g/mol
Exact Mass461.00
IUPAC Name1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(/N=C/c2ccc(Br)cc2O)c1=O
InChIInChI=1S/C20H11BrF3N3O2/c1-25-18-15(20(22,23)24)10-16(12-5-3-2-4-6-12)27(19(18)29)26-11-13-7-8-14(21)9-17(13)28/h2-11,28H/b26-11+
InChIKeyBSZULAHQNPOTAW-KBKYJPHKSA-N
XLogP5.44
TPSA58.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.23
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one (CID 135972052) is 1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(/N=C/c2ccc(Br)cc2O)c1=O.
What is the InChIKey of 1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is BSZULAHQNPOTAW-KBKYJPHKSA-N. The full InChI is InChI=1S/C20H11BrF3N3O2/c1-25-18-15(20(22,23)24)10-16(12-5-3-2-4-6-12)27(19(18)29)26-11-13-7-8-14(21)9-17(13)28/h2-11,28H/b26-11+.
What are the key properties of 1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 462.23 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 135972052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).