1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one

C12H20N4O2 — CID 71373201

IUPAC1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one
SMILESCC(C)(/N=N/C(C)(C)C(=O)N1CC1)C(=O)N1CC1
InChIInChI=1S/C12H20N4O2/c1-11(2,9(17)15-5-6-15)13-14-12(3,4)10(18)16-7-8-16/h5-8H2,1-4H3/b14-13+
InChIKeyQINLXOPBIRSPRK-BUHFOSPRSA-N
MW252.32 g/mol
LogP0.68
Rot. Bonds4

About 1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one

1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one (PubChem CID 71373201) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one
PubChem CID71373201
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one
SMILESCC(C)(/N=N/C(C)(C)C(=O)N1CC1)C(=O)N1CC1
InChIInChI=1S/C12H20N4O2/c1-11(2,9(17)15-5-6-15)13-14-12(3,4)10(18)16-7-8-16/h5-8H2,1-4H3/b14-13+
InChIKeyQINLXOPBIRSPRK-BUHFOSPRSA-N
XLogP0.68
TPSA64.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one?
The IUPAC name of 1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one (CID 71373201) is 1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one is CC(C)(/N=N/C(C)(C)C(=O)N1CC1)C(=O)N1CC1.
What is the InChIKey of 1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one?
The InChIKey is QINLXOPBIRSPRK-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-11(2,9(17)15-5-6-15)13-14-12(3,4)10(18)16-7-8-16/h5-8H2,1-4H3/b14-13+.
What are the key properties of 1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one?
1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one has a molecular weight of 252.32 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one is sourced from PubChem (CID 71373201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).