(E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

C10H7F2N5O3 — CID 6899417

IUPAC(E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(/C=N/n2cnnc2)c1
InChIInChI=1S/C10H7F2N5O3/c11-10(12)20-9-2-1-8(17(18)19)3-7(9)4-15-16-5-13-14-6-16/h1-6,10H/b15-4+
InChIKeyZDZCAJINHKJYMZ-SYZQJQIISA-N
MW283.19 g/mol
LogP1.67
Rot. Bonds5

About (E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6899417) has the molecular formula C10H7F2N5O3 and a molecular weight of 283.19 g/mol. Its IUPAC name is (E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6899417
Molecular FormulaC10H7F2N5O3
Molecular Weight283.19 g/mol
Exact Mass283.05
IUPAC Name(E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(/C=N/n2cnnc2)c1
InChIInChI=1S/C10H7F2N5O3/c11-10(12)20-9-2-1-8(17(18)19)3-7(9)4-15-16-5-13-14-6-16/h1-6,10H/b15-4+
InChIKeyZDZCAJINHKJYMZ-SYZQJQIISA-N
XLogP1.67
TPSA95.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6899417) is (E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/n2cnnc2)c1.
What is the InChIKey of (E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is ZDZCAJINHKJYMZ-SYZQJQIISA-N. The full InChI is InChI=1S/C10H7F2N5O3/c11-10(12)20-9-2-1-8(17(18)19)3-7(9)4-15-16-5-13-14-6-16/h1-6,10H/b15-4+.
What are the key properties of (E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 283.19 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6899417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).