3-(3,6-dimethylpyrazin-2-yl)benzoic acid

C13H12N2O2 — CID 118227401

IUPAC3-(3,6-dimethylpyrazin-2-yl)benzoic acid
SMILESCc1cnc(C)c(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C13H12N2O2/c1-8-7-14-9(2)12(15-8)10-4-3-5-11(6-10)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyFLHUDWRMQSYSAJ-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.46
Rot. Bonds2

About 3-(3,6-dimethylpyrazin-2-yl)benzoic acid

3-(3,6-dimethylpyrazin-2-yl)benzoic acid (PubChem CID 118227401) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(3,6-dimethylpyrazin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(3,6-dimethylpyrazin-2-yl)benzoic acid
PubChem CID118227401
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-(3,6-dimethylpyrazin-2-yl)benzoic acid
SMILESCc1cnc(C)c(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C13H12N2O2/c1-8-7-14-9(2)12(15-8)10-4-3-5-11(6-10)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyFLHUDWRMQSYSAJ-UHFFFAOYSA-N
XLogP2.46
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methylpiperazin-2-one
CID 118772464
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
2,5-dimethyl-3-(3-propan-2-yloxyphenyl)pyrazine
CID 56719109
3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 68846285
3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid
CID 131988791
3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid
CID 174517025
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 54594926
3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid
CID 11580141
3-(4-tert-butylpyrimidin-2-yl)benzoic acid
CID 116900113
3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid
CID 121285161
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dimethylpyrazin-2-yl)benzoic acid?
The IUPAC name of 3-(3,6-dimethylpyrazin-2-yl)benzoic acid (CID 118227401) is 3-(3,6-dimethylpyrazin-2-yl)benzoic acid.
What is the SMILES notation for 3-(3,6-dimethylpyrazin-2-yl)benzoic acid?
The canonical SMILES for 3-(3,6-dimethylpyrazin-2-yl)benzoic acid is Cc1cnc(C)c(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-(3,6-dimethylpyrazin-2-yl)benzoic acid?
The InChIKey is FLHUDWRMQSYSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-8-7-14-9(2)12(15-8)10-4-3-5-11(6-10)13(16)17/h3-7H,1-2H3,(H,16,17).
What are the key properties of 3-(3,6-dimethylpyrazin-2-yl)benzoic acid?
3-(3,6-dimethylpyrazin-2-yl)benzoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dimethylpyrazin-2-yl)benzoic acid is sourced from PubChem (CID 118227401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).