4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one

C13H13N3O3 — CID 79960640

IUPAC4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one
SMILESNC1=NC(=O)N(C2CC2)C12COc1cc(O)ccc12
InChIInChI=1S/C13H13N3O3/c14-11-13(16(7-1-2-7)12(18)15-11)6-19-10-5-8(17)3-4-9(10)13/h3-5,7,17H,1-2,6H2,(H2,14,15,18)
InChIKeyVXOPNXTVQWSEDS-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.94
Rot. Bonds1

About 4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one

4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one (PubChem CID 79960640) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one.

Molecular Properties

Compound Name4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one
PubChem CID79960640
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one
SMILESNC1=NC(=O)N(C2CC2)C12COc1cc(O)ccc12
InChIInChI=1S/C13H13N3O3/c14-11-13(16(7-1-2-7)12(18)15-11)6-19-10-5-8(17)3-4-9(10)13/h3-5,7,17H,1-2,6H2,(H2,14,15,18)
InChIKeyVXOPNXTVQWSEDS-UHFFFAOYSA-N
XLogP0.94
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one?
The IUPAC name of 4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one (CID 79960640) is 4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one.
What is the SMILES notation for 4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one?
The canonical SMILES for 4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one is NC1=NC(=O)N(C2CC2)C12COc1cc(O)ccc12.
What is the InChIKey of 4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one?
The InChIKey is VXOPNXTVQWSEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-11-13(16(7-1-2-7)12(18)15-11)6-19-10-5-8(17)3-4-9(10)13/h3-5,7,17H,1-2,6H2,(H2,14,15,18).
What are the key properties of 4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one?
4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one has a molecular weight of 259.26 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-amino-1'-cyclopropyl-6-hydroxyspiro[2H-1-benzofuran-3,5'-imidazole]-2'-one is sourced from PubChem (CID 79960640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).