1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one

C12H18N2O — CID 140927529

IUPAC1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one
SMILESC#CCCC1(CCC(=O)C(C)(C)C)N=N1
InChIInChI=1S/C12H18N2O/c1-5-6-8-12(13-14-12)9-7-10(15)11(2,3)4/h1H,6-9H2,2-4H3
InChIKeyLBPLGCPUQMPUIO-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.96
Rot. Bonds5

About 1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one

1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one (PubChem CID 140927529) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one
PubChem CID140927529
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one
SMILESC#CCCC1(CCC(=O)C(C)(C)C)N=N1
InChIInChI=1S/C12H18N2O/c1-5-6-8-12(13-14-12)9-7-10(15)11(2,3)4/h1H,6-9H2,2-4H3
InChIKeyLBPLGCPUQMPUIO-UHFFFAOYSA-N
XLogP2.96
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one (CID 140927529) is 1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one is C#CCCC1(CCC(=O)C(C)(C)C)N=N1.
What is the InChIKey of 1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one?
The InChIKey is LBPLGCPUQMPUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-5-6-8-12(13-14-12)9-7-10(15)11(2,3)4/h1H,6-9H2,2-4H3.
What are the key properties of 1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one?
1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one has a molecular weight of 206.29 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-3-ynyldiazirin-3-yl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 140927529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).