2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one

C7H13BrN2O5S — CID 160757571

IUPAC2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one
SMILESCN1SCCC1=O.O=[N+]([O-])C(Br)(CO)CO
InChIInChI=1S/C4H7NOS.C3H6BrNO4/c1-5-4(6)2-3-7-5;4-3(1-6,2-7)5(8)9/h2-3H2,1H3;6-7H,1-2H2
InChIKeyRXQCFIHEOCCIOC-UHFFFAOYSA-N
MW317.16 g/mol
LogP-0.16
Rot. Bonds3

About 2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one

2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one (PubChem CID 160757571) has the molecular formula C7H13BrN2O5S and a molecular weight of 317.16 g/mol. Its IUPAC name is 2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one
PubChem CID160757571
Molecular FormulaC7H13BrN2O5S
Molecular Weight317.16 g/mol
Exact Mass315.97
IUPAC Name2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one
SMILESCN1SCCC1=O.O=[N+]([O-])C(Br)(CO)CO
InChIInChI=1S/C4H7NOS.C3H6BrNO4/c1-5-4(6)2-3-7-5;4-3(1-6,2-7)5(8)9/h2-3H2,1H3;6-7H,1-2H2
InChIKeyRXQCFIHEOCCIOC-UHFFFAOYSA-N
XLogP-0.16
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one 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-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one?
The IUPAC name of 2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one (CID 160757571) is 2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one.
What is the SMILES notation for 2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one?
The canonical SMILES for 2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one is CN1SCCC1=O.O=[N+]([O-])C(Br)(CO)CO.
What is the InChIKey of 2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one?
The InChIKey is RXQCFIHEOCCIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NOS.C3H6BrNO4/c1-5-4(6)2-3-7-5;4-3(1-6,2-7)5(8)9/h2-3H2,1H3;6-7H,1-2H2.
What are the key properties of 2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one?
2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one has a molecular weight of 317.16 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-nitropropane-1,3-diol;2-methyl-1,2-thiazolidin-3-one is sourced from PubChem (CID 160757571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).