N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline

C19H19N5O4 — CID 91744356

IUPACN-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2cc3c4c(c2)CCCN4CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O4/c25-23(26)16-5-6-17(18(11-16)24(27)28)21-20-12-13-9-14-3-1-7-22-8-2-4-15(10-13)19(14)22/h5-6,9-12,21H,1-4,7-8H2/b20-12+
InChIKeyXHHLDJOICFQUNA-UDWIEESQSA-N
MW381.39 g/mol
LogP3.65
Rot. Bonds5

About N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline

N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline (PubChem CID 91744356) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline
PubChem CID91744356
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC NameN-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2cc3c4c(c2)CCCN4CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O4/c25-23(26)16-5-6-17(18(11-16)24(27)28)21-20-12-13-9-14-3-1-7-22-8-2-4-15(10-13)19(14)22/h5-6,9-12,21H,1-4,7-8H2/b20-12+
InChIKeyXHHLDJOICFQUNA-UDWIEESQSA-N
XLogP3.65
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
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

2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline
CID 6229275
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126011066
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126209455
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline
CID 50854384
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline
CID 90482633
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline (CID 91744356) is N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C/c2cc3c4c(c2)CCCN4CCC3)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline?
The InChIKey is XHHLDJOICFQUNA-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19N5O4/c25-23(26)16-5-6-17(18(11-16)24(27)28)21-20-12-13-9-14-3-1-7-22-8-2-4-15(10-13)19(14)22/h5-6,9-12,21H,1-4,7-8H2/b20-12+.
What are the key properties of N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline?
N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline has a molecular weight of 381.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 91744356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).