5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one

C8H13N3O2 — CID 144590690

IUPAC5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one
SMILESCN(N)C1=C(N)C(=O)CCC12CO2
InChIInChI=1S/C8H13N3O2/c1-11(10)7-6(9)5(12)2-3-8(7)4-13-8/h2-4,9-10H2,1H3
InChIKeyYAQACLAFIUMRBC-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.91
Rot. Bonds1

About 5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one

5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one (PubChem CID 144590690) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one.

Molecular Properties

Compound Name5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one
PubChem CID144590690
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one
SMILESCN(N)C1=C(N)C(=O)CCC12CO2
InChIInChI=1S/C8H13N3O2/c1-11(10)7-6(9)5(12)2-3-8(7)4-13-8/h2-4,9-10H2,1H3
InChIKeyYAQACLAFIUMRBC-UHFFFAOYSA-N
XLogP-0.91
TPSA84.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one?
The IUPAC name of 5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one (CID 144590690) is 5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one.
What is the SMILES notation for 5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one?
The canonical SMILES for 5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one is CN(N)C1=C(N)C(=O)CCC12CO2.
What is the InChIKey of 5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one?
The InChIKey is YAQACLAFIUMRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-11(10)7-6(9)5(12)2-3-8(7)4-13-8/h2-4,9-10H2,1H3.
What are the key properties of 5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one?
5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one has a molecular weight of 183.21 g/mol, XLogP of -0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[amino(methyl)amino]-1-oxaspiro[2.5]oct-4-en-6-one is sourced from PubChem (CID 144590690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).