(2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate

C19H17N2O2+ — CID 139736813

IUPAC(2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate
SMILESCc1ccccc1OC(=O)c1cncc[n+]1Cc1ccccc1
InChIInChI=1S/C19H17N2O2/c1-15-7-5-6-10-18(15)23-19(22)17-13-20-11-12-21(17)14-16-8-3-2-4-9-16/h2-13H,14H2,1H3/q+1
InChIKeyJZCYQPBKDZGUBK-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.95
Rot. Bonds4

About (2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate

(2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate (PubChem CID 139736813) has the molecular formula C19H17N2O2+ and a molecular weight of 305.36 g/mol. Its IUPAC name is (2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate
PubChem CID139736813
Molecular FormulaC19H17N2O2+
Molecular Weight305.36 g/mol
Exact Mass305.13
IUPAC Name(2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate
SMILESCc1ccccc1OC(=O)c1cncc[n+]1Cc1ccccc1
InChIInChI=1S/C19H17N2O2/c1-15-7-5-6-10-18(15)23-19(22)17-13-20-11-12-21(17)14-16-8-3-2-4-9-16/h2-13H,14H2,1H3/q+1
InChIKeyJZCYQPBKDZGUBK-UHFFFAOYSA-N
XLogP2.95
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-phenylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736953
(4-hydroxyphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736618
1-benzyl-2-ethylpyrazin-1-ium
CID 139738424
(2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735508
(2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate
CID 139739211
1-benzyl-2-(chloromethoxy)pyrazin-1-ium
CID 139737203
tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139736792
(2-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178987
(1-benzylpyrazin-1-ium-2-yl)-phenylmethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738153
1-benzyl-2-(tribromomethyl)pyrazin-1-ium
CID 139735523
(2-methylphenyl) 1-methylpyrazole-4-carboxylate
CID 78817311
6-(2-methylphenoxy)carbonylpyridine-2-carboxylic acid
CID 117212805

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate?
The IUPAC name of (2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate (CID 139736813) is (2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate.
What is the SMILES notation for (2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate?
The canonical SMILES for (2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate is Cc1ccccc1OC(=O)c1cncc[n+]1Cc1ccccc1.
What is the InChIKey of (2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate?
The InChIKey is JZCYQPBKDZGUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2O2/c1-15-7-5-6-10-18(15)23-19(22)17-13-20-11-12-21(17)14-16-8-3-2-4-9-16/h2-13H,14H2,1H3/q+1.
What are the key properties of (2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate?
(2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate is sourced from PubChem (CID 139736813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).