1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine

C13H9F2N3O3 — CID 21178302

IUPAC1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2ccncc2)c1
InChIInChI=1S/C13H9F2N3O3/c14-13(15)21-12-2-1-11(18(19)20)7-9(12)8-17-10-3-5-16-6-4-10/h1-8,13H/b17-8+
InChIKeyNRAYYCVFXLIAOK-CAOOACKPSA-N
MW293.23 g/mol
LogP3.34
Rot. Bonds5

About 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine

1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine (PubChem CID 21178302) has the molecular formula C13H9F2N3O3 and a molecular weight of 293.23 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine
PubChem CID21178302
Molecular FormulaC13H9F2N3O3
Molecular Weight293.23 g/mol
Exact Mass293.06
IUPAC Name1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2ccncc2)c1
InChIInChI=1S/C13H9F2N3O3/c14-13(15)21-12-2-1-11(18(19)20)7-9(12)8-17-10-3-5-16-6-4-10/h1-8,13H/b17-8+
InChIKeyNRAYYCVFXLIAOK-CAOOACKPSA-N
XLogP3.34
TPSA77.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2311769
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]benzamide
CID 3325601
N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine
CID 6298016
1-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)methanimine
CID 792316
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577731
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
2-(difluoromethoxy)-4-nitropyridine
CID 130836809
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
CID 46311619
2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
CID 43472992
4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine?
The IUPAC name of 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine (CID 21178302) is 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine is O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2ccncc2)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine?
The InChIKey is NRAYYCVFXLIAOK-CAOOACKPSA-N. The full InChI is InChI=1S/C13H9F2N3O3/c14-13(15)21-12-2-1-11(18(19)20)7-9(12)8-17-10-3-5-16-6-4-10/h1-8,13H/b17-8+.
What are the key properties of 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine?
1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine has a molecular weight of 293.23 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine is sourced from PubChem (CID 21178302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).