N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

C14H9FN2O4 — CID 825715

IUPACN-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1F)OCO2
InChIInChI=1S/C14H9FN2O4/c15-10-3-1-2-4-11(10)16-7-9-5-13-14(21-8-20-13)6-12(9)17(18)19/h1-7H,8H2/b16-7+
InChIKeyXVGXOBULGOOYOR-FRKPEAEDSA-N
MW288.23 g/mol
LogP3.21
Rot. Bonds3

About N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (PubChem CID 825715) has the molecular formula C14H9FN2O4 and a molecular weight of 288.23 g/mol. Its IUPAC name is N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
PubChem CID825715
Molecular FormulaC14H9FN2O4
Molecular Weight288.23 g/mol
Exact Mass288.05
IUPAC NameN-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1F)OCO2
InChIInChI=1S/C14H9FN2O4/c15-10-3-1-2-4-11(10)16-7-9-5-13-14(21-8-20-13)6-12(9)17(18)19/h1-7H,8H2/b16-7+
InChIKeyXVGXOBULGOOYOR-FRKPEAEDSA-N
XLogP3.21
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.21
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

N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 1079446
N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 684291
4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol
CID 825693
N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide
CID 1085164
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
CID 759274
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 778938
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 872003
4-chloro-2-[(2-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595163
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
CID 6175262

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (CID 825715) is N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is O=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1F)OCO2.
What is the InChIKey of N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is XVGXOBULGOOYOR-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H9FN2O4/c15-10-3-1-2-4-11(10)16-7-9-5-13-14(21-8-20-13)6-12(9)17(18)19/h1-7H,8H2/b16-7+.
What are the key properties of N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine has a molecular weight of 288.23 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 825715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).