2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide

C13H14BrN3O4 — CID 1098767

IUPAC2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide
SMILESNNC(=O)CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21
InChIInChI=1S/C13H14BrN3O4/c14-8-2-3-10-9(6-8)13(20-4-1-5-21-13)12(19)17(10)7-11(18)16-15/h2-3,6H,1,4-5,7,15H2,(H,16,18)
InChIKeyDSYWLFKDEVGRQG-UHFFFAOYSA-N
MW356.18 g/mol
LogP0.38
Rot. Bonds2

About 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide

2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide (PubChem CID 1098767) has the molecular formula C13H14BrN3O4 and a molecular weight of 356.18 g/mol. Its IUPAC name is 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide.

Molecular Properties

Compound Name2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide
PubChem CID1098767
Molecular FormulaC13H14BrN3O4
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide
SMILESNNC(=O)CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21
InChIInChI=1S/C13H14BrN3O4/c14-8-2-3-10-9(6-8)13(20-4-1-5-21-13)12(19)17(10)7-11(18)16-15/h2-3,6H,1,4-5,7,15H2,(H,16,18)
InChIKeyDSYWLFKDEVGRQG-UHFFFAOYSA-N
XLogP0.38
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide?
The IUPAC name of 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide (CID 1098767) is 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide.
What is the SMILES notation for 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide?
The canonical SMILES for 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide is NNC(=O)CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21.
What is the InChIKey of 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide?
The InChIKey is DSYWLFKDEVGRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4/c14-8-2-3-10-9(6-8)13(20-4-1-5-21-13)12(19)17(10)7-11(18)16-15/h2-3,6H,1,4-5,7,15H2,(H,16,18).
What are the key properties of 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide?
2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide has a molecular weight of 356.18 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetohydrazide is sourced from PubChem (CID 1098767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).