(Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid

C17H15BrN4O3 — CID 143818686

IUPAC(Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid
SMILESNc1ccc(N/N=C\C(=C\C(=O)O)NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrN4O3/c18-12-3-1-11(2-4-12)17(25)21-15(9-16(23)24)10-20-22-14-7-5-13(19)6-8-14/h1-10,22H,19H2,(H,21,25)(H,23,24)/b15-9-,20-10-
InChIKeyZMJGCNDKXQQIIW-VZZYJFRKSA-N
MW403.24 g/mol
LogP2.83
Rot. Bonds6

About (Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid

(Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid (PubChem CID 143818686) has the molecular formula C17H15BrN4O3 and a molecular weight of 403.24 g/mol. Its IUPAC name is (Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid
PubChem CID143818686
Molecular FormulaC17H15BrN4O3
Molecular Weight403.24 g/mol
Exact Mass402.03
IUPAC Name(Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid
SMILESNc1ccc(N/N=C\C(=C\C(=O)O)NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrN4O3/c18-12-3-1-11(2-4-12)17(25)21-15(9-16(23)24)10-20-22-14-7-5-13(19)6-8-14/h1-10,22H,19H2,(H,21,25)(H,23,24)/b15-9-,20-10-
InChIKeyZMJGCNDKXQQIIW-VZZYJFRKSA-N
XLogP2.83
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid?
The IUPAC name of (Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid (CID 143818686) is (Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid.
What is the SMILES notation for (Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid?
The canonical SMILES for (Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid is Nc1ccc(N/N=C\C(=C\C(=O)O)NC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid?
The InChIKey is ZMJGCNDKXQQIIW-VZZYJFRKSA-N. The full InChI is InChI=1S/C17H15BrN4O3/c18-12-3-1-11(2-4-12)17(25)21-15(9-16(23)24)10-20-22-14-7-5-13(19)6-8-14/h1-10,22H,19H2,(H,21,25)(H,23,24)/b15-9-,20-10-.
What are the key properties of (Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid?
(Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid has a molecular weight of 403.24 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-4-[(4-aminophenyl)hydrazinylidene]-3-[(4-bromobenzoyl)amino]but-2-enoic acid is sourced from PubChem (CID 143818686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).