N-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

C14H8BrN3O6 — CID 3111546

IUPACN-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(Br)c1
InChIInChI=1S/C14H8BrN3O6/c15-10-4-9(17(19)20)1-2-11(10)16-6-8-3-13-14(24-7-23-13)5-12(8)18(21)22/h1-6H,7H2/b16-6+
InChIKeyYWDHPRMYWVQDGB-OMCISZLKSA-N
MW394.14 g/mol
LogP3.74
Rot. Bonds4

About N-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

N-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (PubChem CID 3111546) has the molecular formula C14H8BrN3O6 and a molecular weight of 394.14 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
PubChem CID3111546
Molecular FormulaC14H8BrN3O6
Molecular Weight394.14 g/mol
Exact Mass392.96
IUPAC NameN-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(Br)c1
InChIInChI=1S/C14H8BrN3O6/c15-10-4-9(17(19)20)1-2-11(10)16-6-8-3-13-14(24-7-23-13)5-12(8)18(21)22/h1-6H,7H2/b16-6+
InChIKeyYWDHPRMYWVQDGB-OMCISZLKSA-N
XLogP3.74
TPSA117.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.14
LogP ≤ 53.74
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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Related Compounds

4-methyl-3-nitro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 1827300
N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 691620
2,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 693760
2-methyl-3-nitro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 1827301
(3-Methylphenyl)[(6-nitro-1,3-benzodioxol-5-yl)methylene]amine
CID 700609
2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 826835
4-bromo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
CID 6902844
N-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
CID 6898725
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-(trifluoromethyl)aniline
CID 689215
2-fluoro-N-[(E)-(4-nitro-1,3-benzodioxol-5-yl)methylidene]aniline
CID 695884
(E)-N-(2,3-Dimethylphenyl)-1-(6-nitro-2H-1,3-benzodioxol-5-YL)methanimine
CID 691071
2,4-dimethyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylidene]aniline
CID 691627

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (CID 3111546) is N-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is O=[N+]([O-])c1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is YWDHPRMYWVQDGB-OMCISZLKSA-N. The full InChI is InChI=1S/C14H8BrN3O6/c15-10-4-9(17(19)20)1-2-11(10)16-6-8-3-13-14(24-7-23-13)5-12(8)18(21)22/h1-6H,7H2/b16-6+.
What are the key properties of N-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
N-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine has a molecular weight of 394.14 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 3111546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).