N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine

C13H7N5O8 — CID 15466499

IUPACN-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H7N5O8/c19-15(20)9-3-1-8(2-4-9)14-7-11-12(17(23)24)5-10(16(21)22)6-13(11)18(25)26/h1-7H/b14-7+
InChIKeyDCADCSUMDKFWJZ-VGOFMYFVSA-N
MW361.23 g/mol
LogP3.07
Rot. Bonds6

About N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine

N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine (PubChem CID 15466499) has the molecular formula C13H7N5O8 and a molecular weight of 361.23 g/mol. Its IUPAC name is N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine
PubChem CID15466499
Molecular FormulaC13H7N5O8
Molecular Weight361.23 g/mol
Exact Mass361.03
IUPAC NameN-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H7N5O8/c19-15(20)9-3-1-8(2-4-9)14-7-11-12(17(23)24)5-10(16(21)22)6-13(11)18(25)26/h1-7H/b14-7+
InChIKeyDCADCSUMDKFWJZ-VGOFMYFVSA-N
XLogP3.07
TPSA184.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-azido-4,6-dinitrophenyl)-N-phenylmethanimine
CID 15482968
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
1,3,5-trinitro-2-nitrosobenzene
CID 12734724
N-(4-iodophenyl)-1-(4-nitrophenyl)methanimine
CID 554970
1-(4-fluorophenyl)-N-(4-nitrophenyl)methanimine
CID 4290678
4-[(4-nitrophenyl)iminomethyl]aniline
CID 15515058
1-nitro-4-nitrosobenzene
CID 643547
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol
CID 136823627
3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one
CID 4868617

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine?
The IUPAC name of N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine (CID 15466499) is N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine.
What is the SMILES notation for N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine?
The canonical SMILES for N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine is O=[N+]([O-])c1ccc(/N=C/c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine?
The InChIKey is DCADCSUMDKFWJZ-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H7N5O8/c19-15(20)9-3-1-8(2-4-9)14-7-11-12(17(23)24)5-10(16(21)22)6-13(11)18(25)26/h1-7H/b14-7+.
What are the key properties of N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine?
N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine has a molecular weight of 361.23 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine is sourced from PubChem (CID 15466499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).