methyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate

C15H17N2O3+ — CID 58894578

IUPACmethyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate
SMILESCOC(=O)c1ncc[n+](C)c1-c1ccc(OC)cc1C
InChIInChI=1S/C15H17N2O3/c1-10-9-11(19-3)5-6-12(10)14-13(15(18)20-4)16-7-8-17(14)2/h5-9H,1-4H3/q+1
InChIKeyJTXZXDKTUUHHDK-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.68
Rot. Bonds3

About methyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate

methyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate (PubChem CID 58894578) has the molecular formula C15H17N2O3+ and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate
PubChem CID58894578
Molecular FormulaC15H17N2O3+
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Namemethyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate
SMILESCOC(=O)c1ncc[n+](C)c1-c1ccc(OC)cc1C
InChIInChI=1S/C15H17N2O3/c1-10-9-11(19-3)5-6-12(10)14-13(15(18)20-4)16-7-8-17(14)2/h5-9H,1-4H3/q+1
InChIKeyJTXZXDKTUUHHDK-UHFFFAOYSA-N
XLogP1.68
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate
CID 58894514
methyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate
CID 58894419
methyl 5-amino-1-(4-methoxy-2-methylphenyl)imidazole-4-carboxylate
CID 103545395
methyl 5-(4-methoxy-2-methylphenyl)-4-methylthiophene-2-carboxylate
CID 66704223
3-(4-methoxy-2-methylphenyl)-4-methylbenzoic acid
CID 81476317
methyl 3-[(4-methoxybenzoyl)amino]pyrazine-2-carboxylate
CID 53485391
methyl 3-fluoro-4-methylpyridine-2-carboxylate
CID 130618402
ethane;methyl 3-methylpyridine-2-carboxylate
CID 166536861
4-(4-methoxy-2-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 121414715
methyl 5-methoxy-1,2-benzoxazole-3-carboxylate
CID 84820117
methyl 4-(2-methoxy-3-pyridinyl)-3-methylbenzoate
CID 67528907
ethane;4-(4-methoxy-2-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 145106003

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate?
The IUPAC name of methyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate (CID 58894578) is methyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate.
What is the SMILES notation for methyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate?
The canonical SMILES for methyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate is COC(=O)c1ncc[n+](C)c1-c1ccc(OC)cc1C.
What is the InChIKey of methyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate?
The InChIKey is JTXZXDKTUUHHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O3/c1-10-9-11(19-3)5-6-12(10)14-13(15(18)20-4)16-7-8-17(14)2/h5-9H,1-4H3/q+1.
What are the key properties of methyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate?
methyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate has a molecular weight of 273.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate is sourced from PubChem (CID 58894578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).