5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione

C8H6BrN3O2 — CID 11586922

IUPAC5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione
SMILESO=c1[nH][nH]c(=O)c2c(NBr)cccc12
InChIInChI=1S/C8H6BrN3O2/c9-10-5-3-1-2-4-6(5)8(14)12-11-7(4)13/h1-3,10H,(H,11,13)(H,12,14)
InChIKeyNCGIKGCLUWXKTP-UHFFFAOYSA-N
MW256.06 g/mol
LogP0.94
Rot. Bonds1

About 5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione

5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione (PubChem CID 11586922) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is 5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione
PubChem CID11586922
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Name5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione
SMILESO=c1[nH][nH]c(=O)c2c(NBr)cccc12
InChIInChI=1S/C8H6BrN3O2/c9-10-5-3-1-2-4-6(5)8(14)12-11-7(4)13/h1-3,10H,(H,11,13)(H,12,14)
InChIKeyNCGIKGCLUWXKTP-UHFFFAOYSA-N
XLogP0.94
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione 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 5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione (CID 11586922) is 5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione is O=c1[nH][nH]c(=O)c2c(NBr)cccc12.
What is the InChIKey of 5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is NCGIKGCLUWXKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c9-10-5-3-1-2-4-6(5)8(14)12-11-7(4)13/h1-3,10H,(H,11,13)(H,12,14).
What are the key properties of 5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione?
5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 256.06 g/mol, XLogP of 0.94, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 11586922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).