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

C16H16BrN3O4 — CID 6081943

IUPACN-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline
SMILESCCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OC
InChIInChI=1S/C16H16BrN3O4/c1-3-24-16-8-11(14(17)9-15(16)23-2)10-18-19-12-4-6-13(7-5-12)20(21)22/h4-10,19H,3H2,1-2H3/b18-10-
InChIKeyKIAGMEGXWGZTSQ-ZDLGFXPLSA-N
MW394.23 g/mol
LogP4.21
Rot. Bonds7

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

N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline (PubChem CID 6081943) has the molecular formula C16H16BrN3O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline
PubChem CID6081943
Molecular FormulaC16H16BrN3O4
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC NameN-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline
SMILESCCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OC
InChIInChI=1S/C16H16BrN3O4/c1-3-24-16-8-11(14(17)9-15(16)23-2)10-18-19-12-4-6-13(7-5-12)20(21)22/h4-10,19H,3H2,1-2H3/b18-10-
InChIKeyKIAGMEGXWGZTSQ-ZDLGFXPLSA-N
XLogP4.21
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 54.21
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-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 139068939
N-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline
CID 110840825
N-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126081092
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 954154
[5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate
CID 5056187
N-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methylaniline
CID 51415549
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 124605350
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506441
N-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline
CID 126014539
2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 1342916

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline (CID 6081943) is N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline is CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OC.
What is the InChIKey of N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline?
The InChIKey is KIAGMEGXWGZTSQ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H16BrN3O4/c1-3-24-16-8-11(14(17)9-15(16)23-2)10-18-19-12-4-6-13(7-5-12)20(21)22/h4-10,19H,3H2,1-2H3/b18-10-.
What are the key properties of N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline?
N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline has a molecular weight of 394.23 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline is sourced from PubChem (CID 6081943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).