diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate

C16H17BrN4O4 — CID 6011871

IUPACdiethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate
SMILESCCOC(=O)/C(C#N)=C(N)/C(=N\Nc1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C16H17BrN4O4/c1-3-24-15(22)12(9-18)13(19)14(16(23)25-4-2)21-20-11-7-5-10(17)6-8-11/h5-8,20H,3-4,19H2,1-2H3/b13-12-,21-14+
InChIKeyRQFRPFRUKJQFQI-UYEGHHEMSA-N
MW409.24 g/mol
LogP2.08
Rot. Bonds7

About diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate

diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate (PubChem CID 6011871) has the molecular formula C16H17BrN4O4 and a molecular weight of 409.24 g/mol. Its IUPAC name is diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate.

Molecular Properties

Compound Namediethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate
PubChem CID6011871
Molecular FormulaC16H17BrN4O4
Molecular Weight409.24 g/mol
Exact Mass408.04
IUPAC Namediethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate
SMILESCCOC(=O)/C(C#N)=C(N)/C(=N\Nc1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C16H17BrN4O4/c1-3-24-15(22)12(9-18)13(19)14(16(23)25-4-2)21-20-11-7-5-10(17)6-8-11/h5-8,20H,3-4,19H2,1-2H3/b13-12-,21-14+
InChIKeyRQFRPFRUKJQFQI-UYEGHHEMSA-N
XLogP2.08
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate
CID 6825854
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate
CID 10593014
ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate
CID 139218656
ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate
CID 11524463
ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500

Frequently Asked Questions

What is the IUPAC name of diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate?
The IUPAC name of diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate (CID 6011871) is diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate.
What is the SMILES notation for diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate?
The canonical SMILES for diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate is CCOC(=O)/C(C#N)=C(N)/C(=N\Nc1ccc(Br)cc1)C(=O)OCC.
What is the InChIKey of diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate?
The InChIKey is RQFRPFRUKJQFQI-UYEGHHEMSA-N. The full InChI is InChI=1S/C16H17BrN4O4/c1-3-24-15(22)12(9-18)13(19)14(16(23)25-4-2)21-20-11-7-5-10(17)6-8-11/h5-8,20H,3-4,19H2,1-2H3/b13-12-,21-14+.
What are the key properties of diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate?
diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate has a molecular weight of 409.24 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate is sourced from PubChem (CID 6011871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).