[(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate

C21H16BrN5O6 — CID 46501789

IUPAC[(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate
SMILESNc1ccccc1C(=O)OC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN5O6/c22-14-7-5-13(6-8-14)19(12-33-21(28)16-3-1-2-4-17(16)23)25-24-18-10-9-15(26(29)30)11-20(18)27(31)32/h1-11,24H,12,23H2/b25-19-
InChIKeyKXEXDBGVUWGFRD-PLRJNAJWSA-N
MW514.29 g/mol
LogP4.52
Rot. Bonds8

About [(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate

[(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate (PubChem CID 46501789) has the molecular formula C21H16BrN5O6 and a molecular weight of 514.29 g/mol. Its IUPAC name is [(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate.

Molecular Properties

Compound Name[(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate
PubChem CID46501789
Molecular FormulaC21H16BrN5O6
Molecular Weight514.29 g/mol
Exact Mass513.03
IUPAC Name[(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate
SMILESNc1ccccc1C(=O)OC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN5O6/c22-14-7-5-13(6-8-14)19(12-33-21(28)16-3-1-2-4-17(16)23)25-24-18-10-9-15(26(29)30)11-20(18)27(31)32/h1-11,24H,12,23H2/b25-19-
InChIKeyKXEXDBGVUWGFRD-PLRJNAJWSA-N
XLogP4.52
TPSA162.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.29
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

[2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate
CID 3618074
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate
CID 9499650
[(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate
CID 5478191
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
CID 1422233
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 98045045
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate
CID 92652605
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175
1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine
CID 5169736
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate?
The IUPAC name of [(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate (CID 46501789) is [(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate.
What is the SMILES notation for [(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate?
The canonical SMILES for [(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate is Nc1ccccc1C(=O)OC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of [(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate?
The InChIKey is KXEXDBGVUWGFRD-PLRJNAJWSA-N. The full InChI is InChI=1S/C21H16BrN5O6/c22-14-7-5-13(6-8-14)19(12-33-21(28)16-3-1-2-4-17(16)23)25-24-18-10-9-15(26(29)30)11-20(18)27(31)32/h1-11,24H,12,23H2/b25-19-.
What are the key properties of [(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate?
[(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate has a molecular weight of 514.29 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate is sourced from PubChem (CID 46501789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).