2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride

C14H19ClN2O2 — CID 5339108

IUPAC2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride
SMILESCl.O/N=C1\C2CCN(CC2)C1Cc1ccccc1O
InChIInChI=1S/C14H18N2O2.ClH/c17-13-4-2-1-3-11(13)9-12-14(15-18)10-5-7-16(12)8-6-10;/h1-4,10,12,17-18H,5-9H2;1H/b15-14+;
InChIKeyYFOBJOIKTQYDDY-WPDLWGESSA-N
MW282.77 g/mol
LogP2.28
Rot. Bonds2

About 2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride

2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride (PubChem CID 5339108) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride
PubChem CID5339108
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride
SMILESCl.O/N=C1\C2CCN(CC2)C1Cc1ccccc1O
InChIInChI=1S/C14H18N2O2.ClH/c17-13-4-2-1-3-11(13)9-12-14(15-18)10-5-7-16(12)8-6-10;/h1-4,10,12,17-18H,5-9H2;1H/b15-14+;
InChIKeyYFOBJOIKTQYDDY-WPDLWGESSA-N
XLogP2.28
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride?
The IUPAC name of 2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride (CID 5339108) is 2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride.
What is the SMILES notation for 2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride?
The canonical SMILES for 2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride is Cl.O/N=C1\C2CCN(CC2)C1Cc1ccccc1O.
What is the InChIKey of 2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride?
The InChIKey is YFOBJOIKTQYDDY-WPDLWGESSA-N. The full InChI is InChI=1S/C14H18N2O2.ClH/c17-13-4-2-1-3-11(13)9-12-14(15-18)10-5-7-16(12)8-6-10;/h1-4,10,12,17-18H,5-9H2;1H/b15-14+;.
What are the key properties of 2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride?
2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride has a molecular weight of 282.77 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-yl]methyl]phenol;hydrochloride is sourced from PubChem (CID 5339108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).