N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline

C13H9BrN4O4 — CID 632518

IUPACN-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NN=Cc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9BrN4O4/c14-10-3-1-9(2-4-10)8-15-16-12-6-5-11(17(19)20)7-13(12)18(21)22/h1-8,16H
InChIKeySFVBWARTAYZWKI-UHFFFAOYSA-N
MW365.14 g/mol
LogP3.71
Rot. Bonds5

About N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline

N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline (PubChem CID 632518) has the molecular formula C13H9BrN4O4 and a molecular weight of 365.14 g/mol. Its IUPAC name is N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
PubChem CID632518
Molecular FormulaC13H9BrN4O4
Molecular Weight365.14 g/mol
Exact Mass363.98
IUPAC NameN-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NN=Cc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9BrN4O4/c14-10-3-1-9(2-4-10)8-15-16-12-6-5-11(17(19)20)7-13(12)18(21)22/h1-8,16H
InChIKeySFVBWARTAYZWKI-UHFFFAOYSA-N
XLogP3.71
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.14
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126209455
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
4-bromo-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 137122714
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
CID 3089334
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-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21370898
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 94844462
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline (CID 632518) is N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(NN=Cc2ccc(Br)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is SFVBWARTAYZWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O4/c14-10-3-1-9(2-4-10)8-15-16-12-6-5-11(17(19)20)7-13(12)18(21)22/h1-8,16H.
What are the key properties of N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline?
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 365.14 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 632518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).