5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine

C15H17NO5 — CID 88703132

IUPAC5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine
SMILESNc1c(CC2CO2)c(CC2CO2)c(OCC2CO2)c2c1O2
InChIInChI=1S/C15H17NO5/c16-12-10(1-7-3-17-7)11(2-8-4-18-8)13(15-14(12)21-15)20-6-9-5-19-9/h7-9H,1-6,16H2
InChIKeyZBTLHIMZTLVBHH-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.03
Rot. Bonds7

About 5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine

5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine (PubChem CID 88703132) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine
PubChem CID88703132
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine
SMILESNc1c(CC2CO2)c(CC2CO2)c(OCC2CO2)c2c1O2
InChIInChI=1S/C15H17NO5/c16-12-10(1-7-3-17-7)11(2-8-4-18-8)13(15-14(12)21-15)20-6-9-5-19-9/h7-9H,1-6,16H2
InChIKeyZBTLHIMZTLVBHH-UHFFFAOYSA-N
XLogP1.03
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine?
The IUPAC name of 5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine (CID 88703132) is 5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine.
What is the SMILES notation for 5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine?
The canonical SMILES for 5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine is Nc1c(CC2CO2)c(CC2CO2)c(OCC2CO2)c2c1O2.
What is the InChIKey of 5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine?
The InChIKey is ZBTLHIMZTLVBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c16-12-10(1-7-3-17-7)11(2-8-4-18-8)13(15-14(12)21-15)20-6-9-5-19-9/h7-9H,1-6,16H2.
What are the key properties of 5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine?
5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine has a molecular weight of 291.30 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxiran-2-ylmethoxy)-3,4-bis(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine is sourced from PubChem (CID 88703132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).