(6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one

C10H13F3N4O — CID 137067115

IUPAC(6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one
SMILES[H]/N=C1C(=C\N)/N(CC(F)(F)F)C(=O)C2(CC2)N/1C
InChIInChI=1S/C10H13F3N4O/c1-16-7(15)6(4-14)17(5-10(11,12)13)8(18)9(16)2-3-9/h4,15H,2-3,5,14H2,1H3/b6-4+,15-7-
InChIKeyWAGAMRQXTYLSKB-QPTIXVFQSA-N
MW262.23 g/mol
LogP0.63
Rot. Bonds1

About (6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one

(6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one (PubChem CID 137067115) has the molecular formula C10H13F3N4O and a molecular weight of 262.23 g/mol. Its IUPAC name is (6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one.

Molecular Properties

Compound Name(6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one
PubChem CID137067115
Molecular FormulaC10H13F3N4O
Molecular Weight262.23 g/mol
Exact Mass262.10
IUPAC Name(6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one
SMILES[H]/N=C1C(=C\N)/N(CC(F)(F)F)C(=O)C2(CC2)N/1C
InChIInChI=1S/C10H13F3N4O/c1-16-7(15)6(4-14)17(5-10(11,12)13)8(18)9(16)2-3-9/h4,15H,2-3,5,14H2,1H3/b6-4+,15-7-
InChIKeyWAGAMRQXTYLSKB-QPTIXVFQSA-N
XLogP0.63
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one?
The IUPAC name of (6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one (CID 137067115) is (6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one.
What is the SMILES notation for (6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one?
The canonical SMILES for (6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one is [H]/N=C1C(=C\N)/N(CC(F)(F)F)C(=O)C2(CC2)N/1C.
What is the InChIKey of (6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one?
The InChIKey is WAGAMRQXTYLSKB-QPTIXVFQSA-N. The full InChI is InChI=1S/C10H13F3N4O/c1-16-7(15)6(4-14)17(5-10(11,12)13)8(18)9(16)2-3-9/h4,15H,2-3,5,14H2,1H3/b6-4+,15-7-.
What are the key properties of (6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one?
(6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one has a molecular weight of 262.23 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one is sourced from PubChem (CID 137067115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).