N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline

C15H14BrN3O4 — CID 124605350

IUPACN-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline
SMILESCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OC
InChIInChI=1S/C15H14BrN3O4/c1-22-14-8-10(7-13(16)15(14)23-2)9-17-18-11-3-5-12(6-4-11)19(20)21/h3-9,18H,1-2H3/b17-9-
InChIKeyBRRDQAUVKJUKIN-MFOYZWKCSA-N
MW380.20 g/mol
LogP3.82
Rot. Bonds6

About N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline

N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline (PubChem CID 124605350) has the molecular formula C15H14BrN3O4 and a molecular weight of 380.20 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline
PubChem CID124605350
Molecular FormulaC15H14BrN3O4
Molecular Weight380.20 g/mol
Exact Mass379.02
IUPAC NameN-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline
SMILESCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OC
InChIInChI=1S/C15H14BrN3O4/c1-22-14-8-10(7-13(16)15(14)23-2)9-17-18-11-3-5-12(6-4-11)19(20)21/h3-9,18H,1-2H3/b17-9-
InChIKeyBRRDQAUVKJUKIN-MFOYZWKCSA-N
XLogP3.82
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 53.82
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-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505059
2-chloro-6-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135589325
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517357
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 139068939
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 9077620
2-bromo-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136913851
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506441
N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline
CID 96884118
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]methanamine
CID 110507338
N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 6081943
4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
CID 135479591

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline (CID 124605350) is N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline is COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OC.
What is the InChIKey of N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline?
The InChIKey is BRRDQAUVKJUKIN-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H14BrN3O4/c1-22-14-8-10(7-13(16)15(14)23-2)9-17-18-11-3-5-12(6-4-11)19(20)21/h3-9,18H,1-2H3/b17-9-.
What are the key properties of N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline?
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline has a molecular weight of 380.20 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline is sourced from PubChem (CID 124605350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).