N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline

C14H12BrN3O3 — CID 5349699

IUPACN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline
SMILESCOc1ccc(Br)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12BrN3O3/c1-21-14-7-2-11(15)8-10(14)9-16-17-12-3-5-13(6-4-12)18(19)20/h2-9,17H,1H3/b16-9+
InChIKeyXCAAAQPFPHICAK-CXUHLZMHSA-N
MW350.17 g/mol
LogP3.81
Rot. Bonds5

About N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline

N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline (PubChem CID 5349699) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline
PubChem CID5349699
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC NameN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline
SMILESCOc1ccc(Br)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12BrN3O3/c1-21-14-7-2-11(15)8-10(14)9-16-17-12-3-5-13(6-4-12)18(19)20/h2-9,17H,1H3/b16-9+
InChIKeyXCAAAQPFPHICAK-CXUHLZMHSA-N
XLogP3.81
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(Z)-1-(2-methoxybenzylidene)-2-(2-nitrophenyl)hydrazine
CID 5904845
N-[(2-Ethoxyphenyl)methylideneamino]-2-nitro-aniline
CID 5332424
1-[(E)-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methyleneamino]guanidine
CID 16728615
4-Bromo-2-tert-butyl-6-[[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135971362
p-Anisaldehyde, (p-bromophenyl)hydrazone
CID 9570448
N-(2-Benzyloxy-benzylidene)-N'-(4-nitro-phenyl)-hydrazine
CID 5720702
1-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyleneamino]guanidine
CID 16728616
1-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methyleneamino]guanidine
CID 16728617
p-Anisaldehyde, (m-bromophenyl)hydrazone
CID 9570450
Benzaldehyde, o-ethoxy-, (p-bromophenyl)hydrazone
CID 9578602
p-Anisaldehyde, (p-nitrophenyl)hydrazone
CID 9601293
2-{(1E)-2-[(4-nitrophenyl)amino]-2-azavinyl}-4-bromophenol
CID 135559911

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline (CID 5349699) is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline is COc1ccc(Br)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline?
The InChIKey is XCAAAQPFPHICAK-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-21-14-7-2-11(15)8-10(14)9-16-17-12-3-5-13(6-4-12)18(19)20/h2-9,17H,1H3/b16-9+.
What are the key properties of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline?
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline has a molecular weight of 350.17 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-nitroaniline is sourced from PubChem (CID 5349699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).