4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide

C18H15BrN4O2 — CID 27876472

IUPAC4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide
SMILESN#CCC(=O)N/N=C(/CNC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C18H15BrN4O2/c19-15-8-6-14(7-9-15)18(25)21-12-16(13-4-2-1-3-5-13)22-23-17(24)10-11-20/h1-9H,10,12H2,(H,21,25)(H,23,24)/b22-16-
InChIKeyQAQTWJSVCQHSCS-JWGURIENSA-N
MW399.25 g/mol
LogP2.61
Rot. Bonds6

About 4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide

4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide (PubChem CID 27876472) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide
PubChem CID27876472
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide
SMILESN#CCC(=O)N/N=C(/CNC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C18H15BrN4O2/c19-15-8-6-14(7-9-15)18(25)21-12-16(13-4-2-1-3-5-13)22-23-17(24)10-11-20/h1-9H,10,12H2,(H,21,25)(H,23,24)/b22-16-
InChIKeyQAQTWJSVCQHSCS-JWGURIENSA-N
XLogP2.61
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide?
The IUPAC name of 4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide (CID 27876472) is 4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide?
The canonical SMILES for 4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide is N#CCC(=O)N/N=C(/CNC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide?
The InChIKey is QAQTWJSVCQHSCS-JWGURIENSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c19-15-8-6-14(7-9-15)18(25)21-12-16(13-4-2-1-3-5-13)22-23-17(24)10-11-20/h1-9H,10,12H2,(H,21,25)(H,23,24)/b22-16-.
What are the key properties of 4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide?
4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide has a molecular weight of 399.25 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide is sourced from PubChem (CID 27876472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).