6'-Bromodispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine

C13H13BrN2O3 — CID 86724312

IUPAC—
SMILESNC1=NC2(CO1)c1cc(Br)ccc1OCC21COC1
InChIInChI=1S/C13H13BrN2O3/c14-8-1-2-10-9(3-8)13(7-19-11(15)16-13)12(6-18-10)4-17-5-12/h1-3H,4-7H2,(H2,15,16)
InChIKeyLUQRVIKCMJFRLZ-UHFFFAOYSA-N
MW325.16 g/mol
LogP1.40
Rot. Bonds

About 6'-Bromodispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine

6'-Bromodispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine (PubChem CID 86724312) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol.

Molecular Properties

Compound Name6'-Bromodispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine
PubChem CID86724312
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name—
SMILESNC1=NC2(CO1)c1cc(Br)ccc1OCC21COC1
InChIInChI=1S/C13H13BrN2O3/c14-8-1-2-10-9(3-8)13(7-19-11(15)16-13)12(6-18-10)4-17-5-12/h1-3H,4-7H2,(H2,15,16)
InChIKeyLUQRVIKCMJFRLZ-UHFFFAOYSA-N
XLogP1.40
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6'-Bromodispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine 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 6'-Bromodispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine?
The IUPAC name of 6'-Bromodispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine (CID 86724312) is not available.
What is the SMILES notation for 6'-Bromodispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine?
The canonical SMILES for 6'-Bromodispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine is NC1=NC2(CO1)c1cc(Br)ccc1OCC21COC1.
What is the InChIKey of 6'-Bromodispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine?
The InChIKey is LUQRVIKCMJFRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c14-8-1-2-10-9(3-8)13(7-19-11(15)16-13)12(6-18-10)4-17-5-12/h1-3H,4-7H2,(H2,15,16).
What are the key properties of 6'-Bromodispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine?
6'-Bromodispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine has a molecular weight of 325.16 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-Bromodispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine is sourced from PubChem (CID 86724312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).