N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline

C13H9BrFN3O2 — CID 9059022

IUPACN-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1N/N=C\c1cc(Br)ccc1F
InChIInChI=1S/C13H9BrFN3O2/c14-10-5-6-11(15)9(7-10)8-16-17-12-3-1-2-4-13(12)18(19)20/h1-8,17H/b16-8-
InChIKeyJSUNEGMKGGZHGH-PXNMLYILSA-N
MW338.14 g/mol
LogP3.94
Rot. Bonds4

About N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline

N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline (PubChem CID 9059022) has the molecular formula C13H9BrFN3O2 and a molecular weight of 338.14 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline
PubChem CID9059022
Molecular FormulaC13H9BrFN3O2
Molecular Weight338.14 g/mol
Exact Mass336.99
IUPAC NameN-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1N/N=C\c1cc(Br)ccc1F
InChIInChI=1S/C13H9BrFN3O2/c14-10-5-6-11(15)9(7-10)8-16-17-12-3-1-2-4-13(12)18(19)20/h1-8,17H/b16-8-
InChIKeyJSUNEGMKGGZHGH-PXNMLYILSA-N
XLogP3.94
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-chloro-2-nitro-6-[(Z)-[(2-nitrophenyl)hydrazinylidene]methyl]phenolate
CID 7415322
4-nitro-2-[(Z)-[(2-nitrophenyl)hydrazinylidene]methyl]phenolate
CID 7311295
2,4-dichloro-6-[[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 3698846
4-bromo-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 137122714
2-nitro-N-[(E)-[(2Z)-2-[(2-nitrophenyl)hydrazinylidene]ethylidene]amino]aniline
CID 27137964
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452
2-methyl-N-[(Z)-(2-nitrophenyl)methylideneamino]aniline
CID 9014623
2-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]aniline
CID 135620066
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-nitroaniline
CID 9059222
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-3-methylaniline
CID 9060487
N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline
CID 4567165
N,N-diethyl-4-[(2Z)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6092153

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline?
The IUPAC name of N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline (CID 9059022) is N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline.
What is the SMILES notation for N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline?
The canonical SMILES for N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline is O=[N+]([O-])c1ccccc1N/N=C\c1cc(Br)ccc1F.
What is the InChIKey of N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline?
The InChIKey is JSUNEGMKGGZHGH-PXNMLYILSA-N. The full InChI is InChI=1S/C13H9BrFN3O2/c14-10-5-6-11(15)9(7-10)8-16-17-12-3-1-2-4-13(12)18(19)20/h1-8,17H/b16-8-.
What are the key properties of N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline?
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline has a molecular weight of 338.14 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline is sourced from PubChem (CID 9059022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).