1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one

C11H16N2O — CID 162696946

IUPAC1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
SMILESC#CCCC1(CCC(=O)C(C)C)N=N1
InChIInChI=1S/C11H16N2O/c1-4-5-7-11(12-13-11)8-6-10(14)9(2)3/h1,9H,5-8H2,2-3H3
InChIKeyQEJSPVZGPKOMIP-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.57
Rot. Bonds6

About 1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one

1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one (PubChem CID 162696946) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
PubChem CID162696946
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
SMILESC#CCCC1(CCC(=O)C(C)C)N=N1
InChIInChI=1S/C11H16N2O/c1-4-5-7-11(12-13-11)8-6-10(14)9(2)3/h1,9H,5-8H2,2-3H3
InChIKeyQEJSPVZGPKOMIP-UHFFFAOYSA-N
XLogP2.57
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.57
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-methylpentan-3-one?
The IUPAC name of 1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one (CID 162696946) is 1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one.
What is the SMILES notation for 1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one?
The canonical SMILES for 1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one is C#CCCC1(CCC(=O)C(C)C)N=N1.
What is the InChIKey of 1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one?
The InChIKey is QEJSPVZGPKOMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-4-5-7-11(12-13-11)8-6-10(14)9(2)3/h1,9H,5-8H2,2-3H3.
What are the key properties of 1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one?
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one has a molecular weight of 192.26 g/mol, XLogP of 2.57, 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)-4-methylpentan-3-one is sourced from PubChem (CID 162696946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).