(E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine

C21H21BrN6O2 — CID 6877523

IUPAC(E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
SMILESO=[N+]([O-])c1cccc(/C(=N/N=C/c2ccccc2Br)C23CN4CN(CN(C4)C2)C3)c1
InChIInChI=1S/C21H21BrN6O2/c22-19-7-2-1-4-17(19)9-23-24-20(16-5-3-6-18(8-16)28(29)30)21-10-25-13-26(11-21)15-27(12-21)14-25/h1-9H,10-15H2/b23-9+,24-20-
InChIKeyAOOMTTVLHVVELJ-LNYFBRRSSA-N
MW469.34 g/mol
LogP2.99
Rot. Bonds5

About (E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine

(E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine (PubChem CID 6877523) has the molecular formula C21H21BrN6O2 and a molecular weight of 469.34 g/mol. Its IUPAC name is (E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine.

Molecular Properties

Compound Name(E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
PubChem CID6877523
Molecular FormulaC21H21BrN6O2
Molecular Weight469.34 g/mol
Exact Mass468.09
IUPAC Name(E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
SMILESO=[N+]([O-])c1cccc(/C(=N/N=C/c2ccccc2Br)C23CN4CN(CN(C4)C2)C3)c1
InChIInChI=1S/C21H21BrN6O2/c22-19-7-2-1-4-17(19)9-23-24-20(16-5-3-6-18(8-16)28(29)30)21-10-25-13-26(11-21)15-27(12-21)14-25/h1-9H,10-15H2/b23-9+,24-20-
InChIKeyAOOMTTVLHVVELJ-LNYFBRRSSA-N
XLogP2.99
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 52.99
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

N-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 1369192
(E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 6877513
[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine
CID 835463
(3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one
CID 135820583
N-[(2,6-dichlorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 1379573
2-methoxy-6-[(E)-[(E)-[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol
CID 135851468
N-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 1379574
2-bromo-N'-(3-nitrobenzoyl)benzohydrazide
CID 3817940
2-[[2-(3-nitrophenyl)phenyl]methylideneamino]guanidine
CID 168591416
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137122752
1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene
CID 11788684

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The IUPAC name of (E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine (CID 6877523) is (E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine.
What is the SMILES notation for (E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The canonical SMILES for (E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine is O=[N+]([O-])c1cccc(/C(=N/N=C/c2ccccc2Br)C23CN4CN(CN(C4)C2)C3)c1.
What is the InChIKey of (E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The InChIKey is AOOMTTVLHVVELJ-LNYFBRRSSA-N. The full InChI is InChI=1S/C21H21BrN6O2/c22-19-7-2-1-4-17(19)9-23-24-20(16-5-3-6-18(8-16)28(29)30)21-10-25-13-26(11-21)15-27(12-21)14-25/h1-9H,10-15H2/b23-9+,24-20-.
What are the key properties of (E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
(E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine has a molecular weight of 469.34 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine is sourced from PubChem (CID 6877523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).