6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one

C14H16BrN3O — CID 138391308

IUPAC6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one
SMILES[H]/N=C1\NC(=O)N(C(C)C)C12CCc1cc(Br)ccc12
InChIInChI=1S/C14H16BrN3O/c1-8(2)18-13(19)17-12(16)14(18)6-5-9-7-10(15)3-4-11(9)14/h3-4,7-8H,5-6H2,1-2H3,(H2,16,17,19)
InChIKeyISHQXODQKMHQKC-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.00
Rot. Bonds1

About 6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one

6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one (PubChem CID 138391308) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one.

Molecular Properties

Compound Name6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one
PubChem CID138391308
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one
SMILES[H]/N=C1\NC(=O)N(C(C)C)C12CCc1cc(Br)ccc12
InChIInChI=1S/C14H16BrN3O/c1-8(2)18-13(19)17-12(16)14(18)6-5-9-7-10(15)3-4-11(9)14/h3-4,7-8H,5-6H2,1-2H3,(H2,16,17,19)
InChIKeyISHQXODQKMHQKC-UHFFFAOYSA-N
XLogP3.00
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one?
The IUPAC name of 6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one (CID 138391308) is 6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one.
What is the SMILES notation for 6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one?
The canonical SMILES for 6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one is [H]/N=C1\NC(=O)N(C(C)C)C12CCc1cc(Br)ccc12.
What is the InChIKey of 6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one?
The InChIKey is ISHQXODQKMHQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-8(2)18-13(19)17-12(16)14(18)6-5-9-7-10(15)3-4-11(9)14/h3-4,7-8H,5-6H2,1-2H3,(H2,16,17,19).
What are the key properties of 6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one?
6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one has a molecular weight of 322.21 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4'-imino-1'-propan-2-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one is sourced from PubChem (CID 138391308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).