2-butoxyaziridine

C6H13NO — CID 12603539

IUPAC2-butoxyaziridine
SMILESCCCCOC1CN1
InChIInChI=1S/C6H13NO/c1-2-3-4-8-6-5-7-6/h6-7H,2-5H2,1H3
InChIKeyYSBURIZDUBLFOJ-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.73
Rot. Bonds4

About 2-butoxyaziridine

2-butoxyaziridine (PubChem CID 12603539) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 2-butoxyaziridine.

Molecular Properties

Compound Name2-butoxyaziridine
PubChem CID12603539
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name2-butoxyaziridine
SMILESCCCCOC1CN1
InChIInChI=1S/C6H13NO/c1-2-3-4-8-6-5-7-6/h6-7H,2-5H2,1H3
InChIKeyYSBURIZDUBLFOJ-UHFFFAOYSA-N
XLogP0.73
TPSA31.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxyaziridine?
The IUPAC name of 2-butoxyaziridine (CID 12603539) is 2-butoxyaziridine.
What is the SMILES notation for 2-butoxyaziridine?
The canonical SMILES for 2-butoxyaziridine is CCCCOC1CN1.
What is the InChIKey of 2-butoxyaziridine?
The InChIKey is YSBURIZDUBLFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-2-3-4-8-6-5-7-6/h6-7H,2-5H2,1H3.
What are the key properties of 2-butoxyaziridine?
2-butoxyaziridine has a molecular weight of 115.18 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyaziridine is sourced from PubChem (CID 12603539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).