1-(3-but-3-ynyldiazirin-3-yl)pentan-3-one

C10H14N2O — CID 158352878

IUPAC1-(3-but-3-ynyldiazirin-3-yl)pentan-3-one
SMILESC#CCCC1(CCC(=O)CC)N=N1
InChIInChI=1S/C10H14N2O/c1-3-5-7-10(11-12-10)8-6-9(13)4-2/h1H,4-8H2,2H3
InChIKeyGSNJWCCSVRKCSB-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.32
Rot. Bonds6

About 1-(3-but-3-ynyldiazirin-3-yl)pentan-3-one

1-(3-but-3-ynyldiazirin-3-yl)pentan-3-one (PubChem CID 158352878) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-(3-but-3-ynyldiazirin-3-yl)pentan-3-one.

Molecular Properties

Compound Name1-(3-but-3-ynyldiazirin-3-yl)pentan-3-one
PubChem CID158352878
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name1-(3-but-3-ynyldiazirin-3-yl)pentan-3-one
SMILESC#CCCC1(CCC(=O)CC)N=N1
InChIInChI=1S/C10H14N2O/c1-3-5-7-10(11-12-10)8-6-9(13)4-2/h1H,4-8H2,2H3
InChIKeyGSNJWCCSVRKCSB-UHFFFAOYSA-N
XLogP2.32
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.32
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)pentan-3-one?
The IUPAC name of 1-(3-but-3-ynyldiazirin-3-yl)pentan-3-one (CID 158352878) is 1-(3-but-3-ynyldiazirin-3-yl)pentan-3-one.
What is the SMILES notation for 1-(3-but-3-ynyldiazirin-3-yl)pentan-3-one?
The canonical SMILES for 1-(3-but-3-ynyldiazirin-3-yl)pentan-3-one is C#CCCC1(CCC(=O)CC)N=N1.
What is the InChIKey of 1-(3-but-3-ynyldiazirin-3-yl)pentan-3-one?
The InChIKey is GSNJWCCSVRKCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-3-5-7-10(11-12-10)8-6-9(13)4-2/h1H,4-8H2,2H3.
What are the key properties of 1-(3-but-3-ynyldiazirin-3-yl)pentan-3-one?
1-(3-but-3-ynyldiazirin-3-yl)pentan-3-one has a molecular weight of 178.23 g/mol, XLogP of 2.32, 6 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)pentan-3-one is sourced from PubChem (CID 158352878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).