4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol

C14H16N2O2 — CID 3148368

IUPAC4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol
SMILESON=C1C(=Cc2ccc(O)cc2)N2CCC1CC2
InChIInChI=1S/C14H16N2O2/c17-12-3-1-10(2-4-12)9-13-14(15-18)11-5-7-16(13)8-6-11/h1-4,9,11,17-18H,5-8H2
InChIKeyLMNMYZXJIYFCFZ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.29
Rot. Bonds1

About 4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol

4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol (PubChem CID 3148368) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol.

Molecular Properties

Compound Name4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol
PubChem CID3148368
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol
SMILESON=C1C(=Cc2ccc(O)cc2)N2CCC1CC2
InChIInChI=1S/C14H16N2O2/c17-12-3-1-10(2-4-12)9-13-14(15-18)11-5-7-16(13)8-6-11/h1-4,9,11,17-18H,5-8H2
InChIKeyLMNMYZXJIYFCFZ-UHFFFAOYSA-N
XLogP2.29
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.29
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 4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol?
The IUPAC name of 4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol (CID 3148368) is 4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol.
What is the SMILES notation for 4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol?
The canonical SMILES for 4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol is ON=C1C(=Cc2ccc(O)cc2)N2CCC1CC2.
What is the InChIKey of 4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol?
The InChIKey is LMNMYZXJIYFCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c17-12-3-1-10(2-4-12)9-13-14(15-18)11-5-7-16(13)8-6-11/h1-4,9,11,17-18H,5-8H2.
What are the key properties of 4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol?
4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol has a molecular weight of 244.29 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol is sourced from PubChem (CID 3148368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).