formazan;propan-2-one

C5H14N8O — CID 157309137

IUPACformazan;propan-2-one
SMILESCC(C)=O.[H]/N=N/C=NN.[H]/N=N/C=NN
InChIInChI=1S/C3H6O.2CH4N4/c1-3(2)4;2*2-4-1-5-3/h1-2H3;2*1-2H,3H2/b;2*4-2+,5-1?
InChIKeyBCVITJDFYOLHNM-KIYSNALSSA-N
MW202.22 g/mol
LogP0.43
Rot. Bonds2

About formazan;propan-2-one

formazan;propan-2-one (PubChem CID 157309137) has the molecular formula C5H14N8O and a molecular weight of 202.22 g/mol. Its IUPAC name is formazan;propan-2-one.

Molecular Properties

Compound Nameformazan;propan-2-one
PubChem CID157309137
Molecular FormulaC5H14N8O
Molecular Weight202.22 g/mol
Exact Mass202.13
IUPAC Nameformazan;propan-2-one
SMILESCC(C)=O.[H]/N=N/C=NN.[H]/N=N/C=NN
InChIInChI=1S/C3H6O.2CH4N4/c1-3(2)4;2*2-4-1-5-3/h1-2H3;2*1-2H,3H2/b;2*4-2+,5-1?
InChIKeyBCVITJDFYOLHNM-KIYSNALSSA-N
XLogP0.43
TPSA166.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formazan;propan-2-one?
The IUPAC name of formazan;propan-2-one (CID 157309137) is formazan;propan-2-one.
What is the SMILES notation for formazan;propan-2-one?
The canonical SMILES for formazan;propan-2-one is CC(C)=O.[H]/N=N/C=NN.[H]/N=N/C=NN.
What is the InChIKey of formazan;propan-2-one?
The InChIKey is BCVITJDFYOLHNM-KIYSNALSSA-N. The full InChI is InChI=1S/C3H6O.2CH4N4/c1-3(2)4;2*2-4-1-5-3/h1-2H3;2*1-2H,3H2/b;2*4-2+,5-1?.
What are the key properties of formazan;propan-2-one?
formazan;propan-2-one has a molecular weight of 202.22 g/mol, XLogP of 0.43, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formazan;propan-2-one is sourced from PubChem (CID 157309137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).