2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one

C14H17BrN4O — CID 86663181

IUPAC2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(CC(C)(C)Cc3ccc(Br)nc32)N=C1N
InChIInChI=1S/C14H17BrN4O/c1-13(2)6-8-4-5-9(15)17-10(8)14(7-13)11(20)19(3)12(16)18-14/h4-5H,6-7H2,1-3H3,(H2,16,18)
InChIKeyOPXKFBVGDVQRDK-UHFFFAOYSA-N
MW337.22 g/mol
LogP1.80
Rot. Bonds

About 2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one

2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one (PubChem CID 86663181) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one
PubChem CID86663181
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(CC(C)(C)Cc3ccc(Br)nc32)N=C1N
InChIInChI=1S/C14H17BrN4O/c1-13(2)6-8-4-5-9(15)17-10(8)14(7-13)11(20)19(3)12(16)18-14/h4-5H,6-7H2,1-3H3,(H2,16,18)
InChIKeyOPXKFBVGDVQRDK-UHFFFAOYSA-N
XLogP1.80
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one (CID 86663181) is 2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one is CN1C(=O)C2(CC(C)(C)Cc3ccc(Br)nc32)N=C1N.
What is the InChIKey of 2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one?
The InChIKey is OPXKFBVGDVQRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-13(2)6-8-4-5-9(15)17-10(8)14(7-13)11(20)19(3)12(16)18-14/h4-5H,6-7H2,1-3H3,(H2,16,18).
What are the key properties of 2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one?
2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one has a molecular weight of 337.22 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-2-bromo-3',6,6-trimethylspiro[5,7-dihydroquinoline-8,5'-imidazole]-4'-one is sourced from PubChem (CID 86663181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).