diaziridin-3-one

CH2N2O — CID 18008550

IUPACdiaziridin-3-one
SMILESO=C1NN1
InChIInChI=1S/CH2N2O/c4-1-2-3-1/h(H2,2,3,4)
InChIKeyXSBJHFRMBNLOGP-UHFFFAOYSA-N
MW58.04 g/mol
LogP-0.79
Rot. Bonds

About diaziridin-3-one

diaziridin-3-one (PubChem CID 18008550) has the molecular formula CH2N2O and a molecular weight of 58.04 g/mol. Its IUPAC name is diaziridin-3-one.

Molecular Properties

Compound Namediaziridin-3-one
PubChem CID18008550
Molecular FormulaCH2N2O
Molecular Weight58.04 g/mol
Exact Mass58.02
IUPAC Namediaziridin-3-one
SMILESO=C1NN1
InChIInChI=1S/CH2N2O/c4-1-2-3-1/h(H2,2,3,4)
InChIKeyXSBJHFRMBNLOGP-UHFFFAOYSA-N
XLogP-0.79
TPSA60.95 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50058.04
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 diaziridin-3-one?
The IUPAC name of diaziridin-3-one (CID 18008550) is diaziridin-3-one.
What is the SMILES notation for diaziridin-3-one?
The canonical SMILES for diaziridin-3-one is O=C1NN1.
What is the InChIKey of diaziridin-3-one?
The InChIKey is XSBJHFRMBNLOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2N2O/c4-1-2-3-1/h(H2,2,3,4).
What are the key properties of diaziridin-3-one?
diaziridin-3-one has a molecular weight of 58.04 g/mol, XLogP of -0.79, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diaziridin-3-one is sourced from PubChem (CID 18008550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).