4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one

C13H17N3O — CID 114420811

IUPAC4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one
SMILESC#CC(C)N1C(=O)N=C(N)C12CC1CCC2C1
InChIInChI=1S/C13H17N3O/c1-3-8(2)16-12(17)15-11(14)13(16)7-9-4-5-10(13)6-9/h1,8-10H,4-7H2,2H3,(H2,14,15,17)
InChIKeyZSRZCIFRQZLTIR-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.36
Rot. Bonds1

About 4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one

4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one (PubChem CID 114420811) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one.

Molecular Properties

Compound Name4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one
PubChem CID114420811
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one
SMILESC#CC(C)N1C(=O)N=C(N)C12CC1CCC2C1
InChIInChI=1S/C13H17N3O/c1-3-8(2)16-12(17)15-11(14)13(16)7-9-4-5-10(13)6-9/h1,8-10H,4-7H2,2H3,(H2,14,15,17)
InChIKeyZSRZCIFRQZLTIR-UHFFFAOYSA-N
XLogP1.36
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-9-methyl-6-propan-2-yl-1-prop-2-ynyl-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 79967158
4-Amino-6,7-dimethyl-1-prop-2-ynyl-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 79967334
4-Amino-6,9-dimethyl-1-prop-2-ynyl-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 79967431
4'-Amino-1'-methylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one
CID 81524711
4'-Amino-1'-ethylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one
CID 81524712
4'-Amino-1'-propan-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one
CID 81524844
4'-Amino-1'-prop-2-ynylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one
CID 81524946
4'-Amino-1'-(cyclopropylmethyl)spiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one
CID 81525081
4'-Amino-1'-cyclopropylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one
CID 81526405
4'-Amino-1'-propylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one
CID 81526532
4'-Amino-1'-(2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one
CID 81526533
4-Amino-1-but-3-yn-2-yl-9-ethyl-1,3-diazaspiro[4.4]non-3-en-2-one
CID 114420634

Frequently Asked Questions

What is the IUPAC name of 4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one?
The IUPAC name of 4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one (CID 114420811) is 4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one.
What is the SMILES notation for 4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one?
The canonical SMILES for 4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one is C#CC(C)N1C(=O)N=C(N)C12CC1CCC2C1.
What is the InChIKey of 4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one?
The InChIKey is ZSRZCIFRQZLTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-8(2)16-12(17)15-11(14)13(16)7-9-4-5-10(13)6-9/h1,8-10H,4-7H2,2H3,(H2,14,15,17).
What are the key properties of 4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one?
4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one has a molecular weight of 231.30 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-amino-1'-but-3-yn-2-ylspiro[bicyclo[2.2.1]heptane-2,5'-imidazole]-2'-one is sourced from PubChem (CID 114420811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).