8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one

C10H13N3O — CID 114420737

IUPAC8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one
SMILESC#CC(C)N1C(=O)N=C(N)C12CCC2
InChIInChI=1S/C10H13N3O/c1-3-7(2)13-9(14)12-8(11)10(13)5-4-6-10/h1,7H,4-6H2,2H3,(H2,11,12,14)
InChIKeyCHLVPDFZNXNTNT-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.72
Rot. Bonds1

About 8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one

8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one (PubChem CID 114420737) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one.

Molecular Properties

Compound Name8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one
PubChem CID114420737
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one
SMILESC#CC(C)N1C(=O)N=C(N)C12CCC2
InChIInChI=1S/C10H13N3O/c1-3-7(2)13-9(14)12-8(11)10(13)5-4-6-10/h1,7H,4-6H2,2H3,(H2,11,12,14)
InChIKeyCHLVPDFZNXNTNT-UHFFFAOYSA-N
XLogP0.72
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 114420743
4-amino-1-but-3-yn-2-yl-8-ethyl-1,3-diazaspiro[4.6]undec-3-en-2-one
CID 114420905
4-amino-1-but-3-yn-2-yl-7,7,9,9-tetramethyl-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 114420644
4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one
CID 114420955
4-amino-1-but-3-yn-2-yl-N,N-dimethyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxamide
CID 114420842
4'-amino-1'-but-3-yn-2-ylspiro[1,3-dihydroindene-2,5'-imidazole]-2'-one
CID 114420730
4-amino-1-but-3-yn-2-yl-6,6-dimethyl-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 114420729
4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one
CID 114420789
tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate
CID 114420631
4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one
CID 114420647
4-amino-1-propan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 79968155
4-amino-1-propan-2-yl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one
CID 79967305

Frequently Asked Questions

What is the IUPAC name of 8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one?
The IUPAC name of 8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one (CID 114420737) is 8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one.
What is the SMILES notation for 8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one?
The canonical SMILES for 8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one is C#CC(C)N1C(=O)N=C(N)C12CCC2.
What is the InChIKey of 8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one?
The InChIKey is CHLVPDFZNXNTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-3-7(2)13-9(14)12-8(11)10(13)5-4-6-10/h1,7H,4-6H2,2H3,(H2,11,12,14).
What are the key properties of 8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one?
8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one has a molecular weight of 191.23 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one is sourced from PubChem (CID 114420737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).