N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

C14H9BrN2O4 — CID 684291

IUPACN-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(Br)cc1)OCO2
InChIInChI=1S/C14H9BrN2O4/c15-10-1-3-11(4-2-10)16-7-9-5-13-14(21-8-20-13)6-12(9)17(18)19/h1-7H,8H2/b16-7+
InChIKeyLXQZMVCAHMKVPG-FRKPEAEDSA-N
MW349.14 g/mol
LogP3.84
Rot. Bonds3

About N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (PubChem CID 684291) has the molecular formula C14H9BrN2O4 and a molecular weight of 349.14 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
PubChem CID684291
Molecular FormulaC14H9BrN2O4
Molecular Weight349.14 g/mol
Exact Mass347.97
IUPAC NameN-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(Br)cc1)OCO2
InChIInChI=1S/C14H9BrN2O4/c15-10-1-3-11(4-2-10)16-7-9-5-13-14(21-8-20-13)6-12(9)17(18)19/h1-7H,8H2/b16-7+
InChIKeyLXQZMVCAHMKVPG-FRKPEAEDSA-N
XLogP3.84
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 53.84
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-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 778938
N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 1079446
N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 825715
2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 2179743
4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol
CID 825693
6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 6251844
2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751
(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5393185
N-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 3341531
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 1079474
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
CID 759274
1-(4-bromo-3-nitrophenyl)-N-(4-bromophenyl)methanimine
CID 4180599

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (CID 684291) is N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(Br)cc1)OCO2.
What is the InChIKey of N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is LXQZMVCAHMKVPG-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H9BrN2O4/c15-10-1-3-11(4-2-10)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-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine has a molecular weight of 349.14 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 684291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).