N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline

C13H8BrN5O6 — CID 126209455

IUPACN-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrN5O6/c14-10-3-1-8(5-12(10)18(22)23)7-15-16-11-4-2-9(17(20)21)6-13(11)19(24)25/h1-7,16H/b15-7+
InChIKeyWSICIVWQNPOECP-VIZOYTHASA-N
MW410.14 g/mol
LogP3.62
Rot. Bonds6

About N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline

N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline (PubChem CID 126209455) has the molecular formula C13H8BrN5O6 and a molecular weight of 410.14 g/mol. Its IUPAC name is N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
PubChem CID126209455
Molecular FormulaC13H8BrN5O6
Molecular Weight410.14 g/mol
Exact Mass408.97
IUPAC NameN-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrN5O6/c14-10-3-1-8(5-12(10)18(22)23)7-15-16-11-4-2-9(17(20)21)6-13(11)19(24)25/h1-7,16H/b15-7+
InChIKeyWSICIVWQNPOECP-VIZOYTHASA-N
XLogP3.62
TPSA153.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.14
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
4-bromo-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 137122714
methyl N-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]carbamate
CID 18531970
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126011066
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 98095612
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
CID 3089334
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline (CID 126209455) is N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is WSICIVWQNPOECP-VIZOYTHASA-N. The full InChI is InChI=1S/C13H8BrN5O6/c14-10-3-1-8(5-12(10)18(22)23)7-15-16-11-4-2-9(17(20)21)6-13(11)19(24)25/h1-7,16H/b15-7+.
What are the key properties of N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline?
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 410.14 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 126209455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).