2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol

C9H15NO3 — CID 89197339

IUPAC2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol
SMILESNCCOC(O)C1CC2C=CC1O2
InChIInChI=1S/C9H15NO3/c10-3-4-12-9(11)7-5-6-1-2-8(7)13-6/h1-2,6-9,11H,3-5,10H2
InChIKeyFHBUNYNSTSVNTE-UHFFFAOYSA-N
MW185.22 g/mol
LogP-0.38
Rot. Bonds4

About 2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol

2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol (PubChem CID 89197339) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol.

Molecular Properties

Compound Name2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol
PubChem CID89197339
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol
SMILESNCCOC(O)C1CC2C=CC1O2
InChIInChI=1S/C9H15NO3/c10-3-4-12-9(11)7-5-6-1-2-8(7)13-6/h1-2,6-9,11H,3-5,10H2
InChIKeyFHBUNYNSTSVNTE-UHFFFAOYSA-N
XLogP-0.38
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol?
The IUPAC name of 2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol (CID 89197339) is 2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol.
What is the SMILES notation for 2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol?
The canonical SMILES for 2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol is NCCOC(O)C1CC2C=CC1O2.
What is the InChIKey of 2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol?
The InChIKey is FHBUNYNSTSVNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c10-3-4-12-9(11)7-5-6-1-2-8(7)13-6/h1-2,6-9,11H,3-5,10H2.
What are the key properties of 2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol?
2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol has a molecular weight of 185.22 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol is sourced from PubChem (CID 89197339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).