N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline

C14H12BrN3O3 — CID 9077620

IUPACN-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline
SMILESCOc1ccc(/C=N\Nc2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C14H12BrN3O3/c1-21-14-6-5-10(7-13(14)15)9-16-17-11-3-2-4-12(8-11)18(19)20/h2-9,17H,1H3/b16-9-
InChIKeyIOPAWZNZWFIANU-SXGWCWSVSA-N
MW350.17 g/mol
LogP3.81
Rot. Bonds5

About N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline

N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline (PubChem CID 9077620) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline
PubChem CID9077620
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC NameN-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline
SMILESCOc1ccc(/C=N\Nc2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C14H12BrN3O3/c1-21-14-6-5-10(7-13(14)15)9-16-17-11-3-2-4-12(8-11)18(19)20/h2-9,17H,1H3/b16-9-
InChIKeyIOPAWZNZWFIANU-SXGWCWSVSA-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

N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]aniline
CID 6073337
N-[(Z)-(2-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 6051173
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-nitroaniline
CID 9059222
[2-methoxy-4-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6049347
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline
CID 9077545
[2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 4571383
2-ethoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 5098428
N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842185

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline?
The IUPAC name of N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline (CID 9077620) is N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline?
The canonical SMILES for N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline is COc1ccc(/C=N\Nc2cccc([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline?
The InChIKey is IOPAWZNZWFIANU-SXGWCWSVSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-21-14-6-5-10(7-13(14)15)9-16-17-11-3-2-4-12(8-11)18(19)20/h2-9,17H,1H3/b16-9-.
What are the key properties of N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline?
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-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-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline is sourced from PubChem (CID 9077620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).