aziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one

C9H19N3O2 — CID 158944097

IUPACaziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one
SMILESCNCC[C@H](NC)C(C)=O.O=C1CN1
InChIInChI=1S/C7H16N2O.C2H3NO/c1-6(10)7(9-3)4-5-8-2;4-2-1-3-2/h7-9H,4-5H2,1-3H3;1H2,(H,3,4)/t7-;/m0./s1
InChIKeyJKPLZZKRSOFKHK-FJXQXJEOSA-N
MW201.27 g/mol
LogP-1.11
Rot. Bonds5

About aziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one

aziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one (PubChem CID 158944097) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is aziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one.

Molecular Properties

Compound Nameaziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one
PubChem CID158944097
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Nameaziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one
SMILESCNCC[C@H](NC)C(C)=O.O=C1CN1
InChIInChI=1S/C7H16N2O.C2H3NO/c1-6(10)7(9-3)4-5-8-2;4-2-1-3-2/h7-9H,4-5H2,1-3H3;1H2,(H,3,4)/t7-;/m0./s1
InChIKeyJKPLZZKRSOFKHK-FJXQXJEOSA-N
XLogP-1.11
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 aziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one?
The IUPAC name of aziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one (CID 158944097) is aziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one.
What is the SMILES notation for aziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one?
The canonical SMILES for aziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one is CNCC[C@H](NC)C(C)=O.O=C1CN1.
What is the InChIKey of aziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one?
The InChIKey is JKPLZZKRSOFKHK-FJXQXJEOSA-N. The full InChI is InChI=1S/C7H16N2O.C2H3NO/c1-6(10)7(9-3)4-5-8-2;4-2-1-3-2/h7-9H,4-5H2,1-3H3;1H2,(H,3,4)/t7-;/m0./s1.
What are the key properties of aziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one?
aziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one has a molecular weight of 201.27 g/mol, XLogP of -1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one is sourced from PubChem (CID 158944097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).