4-(3-but-3-ynyldiazirin-3-yl)butan-2-one

C9H12N2O — CID 122643869

IUPAC4-(3-but-3-ynyldiazirin-3-yl)butan-2-one
SMILESC#CCCC1(CCC(C)=O)N=N1
InChIInChI=1S/C9H12N2O/c1-3-4-6-9(10-11-9)7-5-8(2)12/h1H,4-7H2,2H3
InChIKeyLJLBOQFGHUQJOI-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.93
Rot. Bonds5

About 4-(3-but-3-ynyldiazirin-3-yl)butan-2-one

4-(3-but-3-ynyldiazirin-3-yl)butan-2-one (PubChem CID 122643869) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 4-(3-but-3-ynyldiazirin-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-but-3-ynyldiazirin-3-yl)butan-2-one
PubChem CID122643869
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name4-(3-but-3-ynyldiazirin-3-yl)butan-2-one
SMILESC#CCCC1(CCC(C)=O)N=N1
InChIInChI=1S/C9H12N2O/c1-3-4-6-9(10-11-9)7-5-8(2)12/h1H,4-7H2,2H3
InChIKeyLJLBOQFGHUQJOI-UHFFFAOYSA-N
XLogP1.93
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.93
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 4-(3-but-3-ynyldiazirin-3-yl)butan-2-one?
The IUPAC name of 4-(3-but-3-ynyldiazirin-3-yl)butan-2-one (CID 122643869) is 4-(3-but-3-ynyldiazirin-3-yl)butan-2-one.
What is the SMILES notation for 4-(3-but-3-ynyldiazirin-3-yl)butan-2-one?
The canonical SMILES for 4-(3-but-3-ynyldiazirin-3-yl)butan-2-one is C#CCCC1(CCC(C)=O)N=N1.
What is the InChIKey of 4-(3-but-3-ynyldiazirin-3-yl)butan-2-one?
The InChIKey is LJLBOQFGHUQJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-3-4-6-9(10-11-9)7-5-8(2)12/h1H,4-7H2,2H3.
What are the key properties of 4-(3-but-3-ynyldiazirin-3-yl)butan-2-one?
4-(3-but-3-ynyldiazirin-3-yl)butan-2-one has a molecular weight of 164.21 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-but-3-ynyldiazirin-3-yl)butan-2-one is sourced from PubChem (CID 122643869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).