3-but-1-enyl-2-but-3-enyl-2-ethylazirine

C12H19N — CID 90930197

IUPAC3-but-1-enyl-2-but-3-enyl-2-ethylazirine
SMILESC=CCCC1(CC)N=C1C=CCC
InChIInChI=1S/C12H19N/c1-4-7-9-11-12(6-3,13-11)10-8-5-2/h5,7,9H,2,4,6,8,10H2,1,3H3
InChIKeyUIRKUXIYVZNFNZ-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.52
Rot. Bonds6

About 3-but-1-enyl-2-but-3-enyl-2-ethylazirine

3-but-1-enyl-2-but-3-enyl-2-ethylazirine (PubChem CID 90930197) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-but-1-enyl-2-but-3-enyl-2-ethylazirine.

Molecular Properties

Compound Name3-but-1-enyl-2-but-3-enyl-2-ethylazirine
PubChem CID90930197
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-but-1-enyl-2-but-3-enyl-2-ethylazirine
SMILESC=CCCC1(CC)N=C1C=CCC
InChIInChI=1S/C12H19N/c1-4-7-9-11-12(6-3,13-11)10-8-5-2/h5,7,9H,2,4,6,8,10H2,1,3H3
InChIKeyUIRKUXIYVZNFNZ-UHFFFAOYSA-N
XLogP3.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-1-enyl-2-but-3-enyl-2-ethylazirine?
The IUPAC name of 3-but-1-enyl-2-but-3-enyl-2-ethylazirine (CID 90930197) is 3-but-1-enyl-2-but-3-enyl-2-ethylazirine.
What is the SMILES notation for 3-but-1-enyl-2-but-3-enyl-2-ethylazirine?
The canonical SMILES for 3-but-1-enyl-2-but-3-enyl-2-ethylazirine is C=CCCC1(CC)N=C1C=CCC.
What is the InChIKey of 3-but-1-enyl-2-but-3-enyl-2-ethylazirine?
The InChIKey is UIRKUXIYVZNFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-4-7-9-11-12(6-3,13-11)10-8-5-2/h5,7,9H,2,4,6,8,10H2,1,3H3.
What are the key properties of 3-but-1-enyl-2-but-3-enyl-2-ethylazirine?
3-but-1-enyl-2-but-3-enyl-2-ethylazirine has a molecular weight of 177.29 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-enyl-2-but-3-enyl-2-ethylazirine is sourced from PubChem (CID 90930197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).