2-(pyrazin-1-ium-1-ylmethyl)phenol

C11H11N2O+ — CID 139737776

IUPAC2-(pyrazin-1-ium-1-ylmethyl)phenol
SMILESOc1ccccc1C[n+]1ccncc1
InChIInChI=1S/C11H10N2O/c14-11-4-2-1-3-10(11)9-13-7-5-12-6-8-13/h1-8H,9H2/p+1
InChIKeyOGNGIPSWFUPGFY-UHFFFAOYSA-O
MW187.22 g/mol
LogP1.12
Rot. Bonds2

About 2-(pyrazin-1-ium-1-ylmethyl)phenol

2-(pyrazin-1-ium-1-ylmethyl)phenol (PubChem CID 139737776) has the molecular formula C11H11N2O+ and a molecular weight of 187.22 g/mol. Its IUPAC name is 2-(pyrazin-1-ium-1-ylmethyl)phenol.

Molecular Properties

Compound Name2-(pyrazin-1-ium-1-ylmethyl)phenol
PubChem CID139737776
Molecular FormulaC11H11N2O+
Molecular Weight187.22 g/mol
Exact Mass187.09
IUPAC Name2-(pyrazin-1-ium-1-ylmethyl)phenol
SMILESOc1ccccc1C[n+]1ccncc1
InChIInChI=1S/C11H10N2O/c14-11-4-2-1-3-10(11)9-13-7-5-12-6-8-13/h1-8H,9H2/p+1
InChIKeyOGNGIPSWFUPGFY-UHFFFAOYSA-O
XLogP1.12
TPSA37.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrazin-1-ium-1-ylmethyl)phenol?
The IUPAC name of 2-(pyrazin-1-ium-1-ylmethyl)phenol (CID 139737776) is 2-(pyrazin-1-ium-1-ylmethyl)phenol.
What is the SMILES notation for 2-(pyrazin-1-ium-1-ylmethyl)phenol?
The canonical SMILES for 2-(pyrazin-1-ium-1-ylmethyl)phenol is Oc1ccccc1C[n+]1ccncc1.
What is the InChIKey of 2-(pyrazin-1-ium-1-ylmethyl)phenol?
The InChIKey is OGNGIPSWFUPGFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10N2O/c14-11-4-2-1-3-10(11)9-13-7-5-12-6-8-13/h1-8H,9H2/p+1.
What are the key properties of 2-(pyrazin-1-ium-1-ylmethyl)phenol?
2-(pyrazin-1-ium-1-ylmethyl)phenol has a molecular weight of 187.22 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrazin-1-ium-1-ylmethyl)phenol is sourced from PubChem (CID 139737776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).