3-(1-aminobutyl)aziridin-2-one;hydrochloride

C6H13ClN2O — CID 141414666

IUPAC3-(1-aminobutyl)aziridin-2-one;hydrochloride
SMILESCCCC(N)C1NC1=O.Cl
InChIInChI=1S/C6H12N2O.ClH/c1-2-3-4(7)5-6(9)8-5;/h4-5H,2-3,7H2,1H3,(H,8,9);1H
InChIKeyPLXCIRQDSXGLTH-UHFFFAOYSA-N
MW164.64 g/mol
LogP0.03
Rot. Bonds3

About 3-(1-aminobutyl)aziridin-2-one;hydrochloride

3-(1-aminobutyl)aziridin-2-one;hydrochloride (PubChem CID 141414666) has the molecular formula C6H13ClN2O and a molecular weight of 164.64 g/mol. Its IUPAC name is 3-(1-aminobutyl)aziridin-2-one;hydrochloride.

Molecular Properties

Compound Name3-(1-aminobutyl)aziridin-2-one;hydrochloride
PubChem CID141414666
Molecular FormulaC6H13ClN2O
Molecular Weight164.64 g/mol
Exact Mass164.07
IUPAC Name3-(1-aminobutyl)aziridin-2-one;hydrochloride
SMILESCCCC(N)C1NC1=O.Cl
InChIInChI=1S/C6H12N2O.ClH/c1-2-3-4(7)5-6(9)8-5;/h4-5H,2-3,7H2,1H3,(H,8,9);1H
InChIKeyPLXCIRQDSXGLTH-UHFFFAOYSA-N
XLogP0.03
TPSA65.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.64
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminobutyl)aziridin-2-one;hydrochloride?
The IUPAC name of 3-(1-aminobutyl)aziridin-2-one;hydrochloride (CID 141414666) is 3-(1-aminobutyl)aziridin-2-one;hydrochloride.
What is the SMILES notation for 3-(1-aminobutyl)aziridin-2-one;hydrochloride?
The canonical SMILES for 3-(1-aminobutyl)aziridin-2-one;hydrochloride is CCCC(N)C1NC1=O.Cl.
What is the InChIKey of 3-(1-aminobutyl)aziridin-2-one;hydrochloride?
The InChIKey is PLXCIRQDSXGLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.ClH/c1-2-3-4(7)5-6(9)8-5;/h4-5H,2-3,7H2,1H3,(H,8,9);1H.
What are the key properties of 3-(1-aminobutyl)aziridin-2-one;hydrochloride?
3-(1-aminobutyl)aziridin-2-one;hydrochloride has a molecular weight of 164.64 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminobutyl)aziridin-2-one;hydrochloride is sourced from PubChem (CID 141414666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).