3-(2-azaniumylethyl)phenolate

C8H11NO — CID 59111271

IUPAC3-(2-azaniumylethyl)phenolate
SMILES[NH3+]CCc1cccc([O-])c1
InChIInChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2
InChIKeyGHFGJTVYMNRGBY-UHFFFAOYSA-N
MW137.18 g/mol
LogP-0.46
Rot. Bonds2

About 3-(2-azaniumylethyl)phenolate

3-(2-azaniumylethyl)phenolate (PubChem CID 59111271) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 3-(2-azaniumylethyl)phenolate.

Molecular Properties

Compound Name3-(2-azaniumylethyl)phenolate
PubChem CID59111271
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name3-(2-azaniumylethyl)phenolate
SMILES[NH3+]CCc1cccc([O-])c1
InChIInChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2
InChIKeyGHFGJTVYMNRGBY-UHFFFAOYSA-N
XLogP-0.46
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-azaniumylethyl)phenolate?
The IUPAC name of 3-(2-azaniumylethyl)phenolate (CID 59111271) is 3-(2-azaniumylethyl)phenolate.
What is the SMILES notation for 3-(2-azaniumylethyl)phenolate?
The canonical SMILES for 3-(2-azaniumylethyl)phenolate is [NH3+]CCc1cccc([O-])c1.
What is the InChIKey of 3-(2-azaniumylethyl)phenolate?
The InChIKey is GHFGJTVYMNRGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2.
What are the key properties of 3-(2-azaniumylethyl)phenolate?
3-(2-azaniumylethyl)phenolate has a molecular weight of 137.18 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azaniumylethyl)phenolate is sourced from PubChem (CID 59111271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).