2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide

C12H14BrN3O3S — CID 6603507

IUPAC2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide
SMILESBr.NC1(N)OC(CN2C(=O)c3ccccc3C2=O)CS1
InChIInChI=1S/C12H13N3O3S.BrH/c13-12(14)18-7(6-19-12)5-15-10(16)8-3-1-2-4-9(8)11(15)17;/h1-4,7H,5-6,13-14H2;1H
InChIKeyNBWQMQKIDAWOIC-UHFFFAOYSA-N
MW360.23 g/mol
LogP0.52
Rot. Bonds2

About 2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide

2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide (PubChem CID 6603507) has the molecular formula C12H14BrN3O3S and a molecular weight of 360.23 g/mol. Its IUPAC name is 2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide.

Molecular Properties

Compound Name2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide
PubChem CID6603507
Molecular FormulaC12H14BrN3O3S
Molecular Weight360.23 g/mol
Exact Mass358.99
IUPAC Name2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide
SMILESBr.NC1(N)OC(CN2C(=O)c3ccccc3C2=O)CS1
InChIInChI=1S/C12H13N3O3S.BrH/c13-12(14)18-7(6-19-12)5-15-10(16)8-3-1-2-4-9(8)11(15)17;/h1-4,7H,5-6,13-14H2;1H
InChIKeyNBWQMQKIDAWOIC-UHFFFAOYSA-N
XLogP0.52
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide 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-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide?
The IUPAC name of 2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide (CID 6603507) is 2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide.
What is the SMILES notation for 2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide?
The canonical SMILES for 2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide is Br.NC1(N)OC(CN2C(=O)c3ccccc3C2=O)CS1.
What is the InChIKey of 2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide?
The InChIKey is NBWQMQKIDAWOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S.BrH/c13-12(14)18-7(6-19-12)5-15-10(16)8-3-1-2-4-9(8)11(15)17;/h1-4,7H,5-6,13-14H2;1H.
What are the key properties of 2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide?
2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide has a molecular weight of 360.23 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]isoindole-1,3-dione;hydrobromide is sourced from PubChem (CID 6603507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).