3-but-3-ynyl-3-(3-methylbutyl)diaziridine

C10H18N2 — CID 170237413

IUPAC3-but-3-ynyl-3-(3-methylbutyl)diaziridine
SMILESC#CCCC1(CCC(C)C)NN1
InChIInChI=1S/C10H18N2/c1-4-5-7-10(11-12-10)8-6-9(2)3/h1,9,11-12H,5-8H2,2-3H3
InChIKeyKYKTUPCJXMCSAK-UHFFFAOYSA-N
MW166.27 g/mol
LogP1.64
Rot. Bonds5

About 3-but-3-ynyl-3-(3-methylbutyl)diaziridine

3-but-3-ynyl-3-(3-methylbutyl)diaziridine (PubChem CID 170237413) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 3-but-3-ynyl-3-(3-methylbutyl)diaziridine.

Molecular Properties

Compound Name3-but-3-ynyl-3-(3-methylbutyl)diaziridine
PubChem CID170237413
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name3-but-3-ynyl-3-(3-methylbutyl)diaziridine
SMILESC#CCCC1(CCC(C)C)NN1
InChIInChI=1S/C10H18N2/c1-4-5-7-10(11-12-10)8-6-9(2)3/h1,9,11-12H,5-8H2,2-3H3
InChIKeyKYKTUPCJXMCSAK-UHFFFAOYSA-N
XLogP1.64
TPSA43.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynyl-3-(3-methylbutyl)diaziridine?
The IUPAC name of 3-but-3-ynyl-3-(3-methylbutyl)diaziridine (CID 170237413) is 3-but-3-ynyl-3-(3-methylbutyl)diaziridine.
What is the SMILES notation for 3-but-3-ynyl-3-(3-methylbutyl)diaziridine?
The canonical SMILES for 3-but-3-ynyl-3-(3-methylbutyl)diaziridine is C#CCCC1(CCC(C)C)NN1.
What is the InChIKey of 3-but-3-ynyl-3-(3-methylbutyl)diaziridine?
The InChIKey is KYKTUPCJXMCSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-4-5-7-10(11-12-10)8-6-9(2)3/h1,9,11-12H,5-8H2,2-3H3.
What are the key properties of 3-but-3-ynyl-3-(3-methylbutyl)diaziridine?
3-but-3-ynyl-3-(3-methylbutyl)diaziridine has a molecular weight of 166.27 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynyl-3-(3-methylbutyl)diaziridine is sourced from PubChem (CID 170237413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).