N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide

C17H14BrN3O4 — CID 6870705

IUPACN-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14BrN3O4/c18-13-3-1-2-12(7-13)17(23)19-9-16(22)21-20-8-11-4-5-14-15(6-11)25-10-24-14/h1-8H,9-10H2,(H,19,23)(H,21,22)/b20-8+
InChIKeyXYMUIWXSRDNWQE-DNTJNYDQSA-N
MW404.22 g/mol
LogP2.06
Rot. Bonds5

About N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide

N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide (PubChem CID 6870705) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide
PubChem CID6870705
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC NameN-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14BrN3O4/c18-13-3-1-2-12(7-13)17(23)19-9-16(22)21-20-8-11-4-5-14-15(6-11)25-10-24-14/h1-8H,9-10H2,(H,19,23)(H,21,22)/b20-8+
InChIKeyXYMUIWXSRDNWQE-DNTJNYDQSA-N
XLogP2.06
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide?
The IUPAC name of N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide (CID 6870705) is N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide.
What is the SMILES notation for N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide?
The canonical SMILES for N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide is O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide?
The InChIKey is XYMUIWXSRDNWQE-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c18-13-3-1-2-12(7-13)17(23)19-9-16(22)21-20-8-11-4-5-14-15(6-11)25-10-24-14/h1-8H,9-10H2,(H,19,23)(H,21,22)/b20-8+.
What are the key properties of N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide?
N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide has a molecular weight of 404.22 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-bromobenzamide is sourced from PubChem (CID 6870705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).