2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine

C3H5NO2 — CID 57006097

IUPAC2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine
SMILESNCC12OC1O2
InChIInChI=1S/C3H5NO2/c4-1-3-2(5-3)6-3/h2H,1,4H2
InChIKeyOHNXUJKNRLYYQS-UHFFFAOYSA-N
MW87.08 g/mol
LogP-0.97
Rot. Bonds1

About 2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine

2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine (PubChem CID 57006097) has the molecular formula C3H5NO2 and a molecular weight of 87.08 g/mol. Its IUPAC name is 2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine.

Molecular Properties

Compound Name2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine
PubChem CID57006097
Molecular FormulaC3H5NO2
Molecular Weight87.08 g/mol
Exact Mass87.03
IUPAC Name2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine
SMILESNCC12OC1O2
InChIInChI=1S/C3H5NO2/c4-1-3-2(5-3)6-3/h2H,1,4H2
InChIKeyOHNXUJKNRLYYQS-UHFFFAOYSA-N
XLogP-0.97
TPSA51.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.08
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine?
The IUPAC name of 2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine (CID 57006097) is 2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine.
What is the SMILES notation for 2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine?
The canonical SMILES for 2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine is NCC12OC1O2.
What is the InChIKey of 2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine?
The InChIKey is OHNXUJKNRLYYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO2/c4-1-3-2(5-3)6-3/h2H,1,4H2.
What are the key properties of 2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine?
2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine has a molecular weight of 87.08 g/mol, XLogP of -0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxabicyclo[1.1.0]butan-1-ylmethanamine is sourced from PubChem (CID 57006097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).