1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine

C13H7ClFN3O4 — CID 2243683

IUPAC1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(F)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H7ClFN3O4/c14-10-3-1-8(5-13(10)18(21)22)7-16-12-6-9(17(19)20)2-4-11(12)15/h1-7H/b16-7+
InChIKeyAFZSWYMIVXTTGR-FRKPEAEDSA-N
MW323.67 g/mol
LogP4.05
Rot. Bonds4

About 1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine

1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine (PubChem CID 2243683) has the molecular formula C13H7ClFN3O4 and a molecular weight of 323.67 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine
PubChem CID2243683
Molecular FormulaC13H7ClFN3O4
Molecular Weight323.67 g/mol
Exact Mass323.01
IUPAC Name1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(F)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H7ClFN3O4/c14-10-3-1-8(5-13(10)18(21)22)7-16-12-6-9(17(19)20)2-4-11(12)15/h1-7H/b16-7+
InChIKeyAFZSWYMIVXTTGR-FRKPEAEDSA-N
XLogP4.05
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.67
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine (CID 2243683) is 1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine is O=[N+]([O-])c1ccc(F)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine?
The InChIKey is AFZSWYMIVXTTGR-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H7ClFN3O4/c14-10-3-1-8(5-13(10)18(21)22)7-16-12-6-9(17(19)20)2-4-11(12)15/h1-7H/b16-7+.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine?
1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine has a molecular weight of 323.67 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-N-(2-fluoro-5-nitrophenyl)methanimine is sourced from PubChem (CID 2243683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).