(3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride

C7H12ClNO2 — CID 53396841

IUPAC(3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride
SMILESCl.NC1C2C=CC(O2)C1CO
InChIInChI=1S/C7H11NO2.ClH/c8-7-4(3-9)5-1-2-6(7)10-5;/h1-2,4-7,9H,3,8H2;1H
InChIKeyBXZHQCAWQFZXMB-UHFFFAOYSA-N
MW177.63 g/mol
LogP-0.32
Rot. Bonds1

About (3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride

(3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride (PubChem CID 53396841) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is (3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride.

Molecular Properties

Compound Name(3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride
PubChem CID53396841
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name(3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride
SMILESCl.NC1C2C=CC(O2)C1CO
InChIInChI=1S/C7H11NO2.ClH/c8-7-4(3-9)5-1-2-6(7)10-5;/h1-2,4-7,9H,3,8H2;1H
InChIKeyBXZHQCAWQFZXMB-UHFFFAOYSA-N
XLogP-0.32
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride?
The IUPAC name of (3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride (CID 53396841) is (3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride.
What is the SMILES notation for (3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride?
The canonical SMILES for (3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride is Cl.NC1C2C=CC(O2)C1CO.
What is the InChIKey of (3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride?
The InChIKey is BXZHQCAWQFZXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.ClH/c8-7-4(3-9)5-1-2-6(7)10-5;/h1-2,4-7,9H,3,8H2;1H.
What are the key properties of (3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride?
(3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride has a molecular weight of 177.63 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol;hydrochloride is sourced from PubChem (CID 53396841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).