1,1-di(propan-2-yl)aziridin-1-ium-2-one

C8H16NO+ — CID 22960469

IUPAC1,1-di(propan-2-yl)aziridin-1-ium-2-one
SMILESCC(C)[N+]1(C(C)C)CC1=O
InChIInChI=1S/C8H16NO/c1-6(2)9(7(3)4)5-8(9)10/h6-7H,5H2,1-4H3/q+1
InChIKeyJBEMQKIMQHRUTQ-UHFFFAOYSA-N
MW142.22 g/mol
LogP1.16
Rot. Bonds2

About 1,1-di(propan-2-yl)aziridin-1-ium-2-one

1,1-di(propan-2-yl)aziridin-1-ium-2-one (PubChem CID 22960469) has the molecular formula C8H16NO+ and a molecular weight of 142.22 g/mol. Its IUPAC name is 1,1-di(propan-2-yl)aziridin-1-ium-2-one.

Molecular Properties

Compound Name1,1-di(propan-2-yl)aziridin-1-ium-2-one
PubChem CID22960469
Molecular FormulaC8H16NO+
Molecular Weight142.22 g/mol
Exact Mass142.12
IUPAC Name1,1-di(propan-2-yl)aziridin-1-ium-2-one
SMILESCC(C)[N+]1(C(C)C)CC1=O
InChIInChI=1S/C8H16NO/c1-6(2)9(7(3)4)5-8(9)10/h6-7H,5H2,1-4H3/q+1
InChIKeyJBEMQKIMQHRUTQ-UHFFFAOYSA-N
XLogP1.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N,N-Diisopropylacetamide
CID 69797
Aziridine, 1-acetyl-2-methyl-
CID 545810
1-tert-Butylaziridin-2-one
CID 21018614
1-Tert-butyl-3-methyl-2-aziridinone
CID 21719784
1,1-Diethylaziridin-1-ium-2-one
CID 22960468
1-Butan-2-ylaziridin-2-one
CID 23556405
1-Ethyl-1-methylaziridin-1-ium-2-one
CID 59698496
(2R)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one
CID 59890306
(2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one
CID 59890308
3-Methyl-1-propylaziridin-2-one
CID 141294290
ethane;N-ethyl-N-propan-2-ylacetamide
CID 141869209
N,N-di(propan-2-yl)acetamide;ethane
CID 142262137

Frequently Asked Questions

What is the IUPAC name of 1,1-di(propan-2-yl)aziridin-1-ium-2-one?
The IUPAC name of 1,1-di(propan-2-yl)aziridin-1-ium-2-one (CID 22960469) is 1,1-di(propan-2-yl)aziridin-1-ium-2-one.
What is the SMILES notation for 1,1-di(propan-2-yl)aziridin-1-ium-2-one?
The canonical SMILES for 1,1-di(propan-2-yl)aziridin-1-ium-2-one is CC(C)[N+]1(C(C)C)CC1=O.
What is the InChIKey of 1,1-di(propan-2-yl)aziridin-1-ium-2-one?
The InChIKey is JBEMQKIMQHRUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO/c1-6(2)9(7(3)4)5-8(9)10/h6-7H,5H2,1-4H3/q+1.
What are the key properties of 1,1-di(propan-2-yl)aziridin-1-ium-2-one?
1,1-di(propan-2-yl)aziridin-1-ium-2-one has a molecular weight of 142.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(propan-2-yl)aziridin-1-ium-2-one is sourced from PubChem (CID 22960469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).