4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid

C12H9ClN2O3 — CID 107989853

IUPAC4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid
SMILESCOc1nccnc1-c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H9ClN2O3/c1-18-11-10(14-4-5-15-11)8-6-7(12(16)17)2-3-9(8)13/h2-6H,1H3,(H,16,17)
InChIKeyJRNGTQVGTHFQBU-UHFFFAOYSA-N
MW264.67 g/mol
LogP2.50
Rot. Bonds3

About 4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid

4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid (PubChem CID 107989853) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid
PubChem CID107989853
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid
SMILESCOc1nccnc1-c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H9ClN2O3/c1-18-11-10(14-4-5-15-11)8-6-7(12(16)17)2-3-9(8)13/h2-6H,1H3,(H,16,17)
InChIKeyJRNGTQVGTHFQBU-UHFFFAOYSA-N
XLogP2.50
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methoxypyrazin-2-yl)benzoic acid
CID 67257988
4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid
CID 53228447
4-chloro-3-(5-chloro-2-methoxyphenyl)benzoic acid
CID 53227581
3-(2,5-dichlorophenyl)-4-methoxybenzoic acid
CID 54912392
4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
4-(2-chloro-5-methoxyphenyl)benzoic acid
CID 53218398
4-chloro-3-(4-methoxy-2,5-dimethylphenyl)benzoic acid
CID 107989851
4-chloro-3-pyrimidin-5-ylbenzoic acid
CID 107989666
4-chloro-3-(1H-pyrazol-4-yl)benzoic acid
CID 177367869
4-chloro-3-(4-propan-2-ylphenyl)benzoic acid
CID 82124138
4-chloro-3-(4-methylsulfinylphenyl)benzoic acid
CID 68553754
3-chloro-4-(3-chloro-2-pyridinyl)benzoic acid
CID 68947647

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid?
The IUPAC name of 4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid (CID 107989853) is 4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid?
The canonical SMILES for 4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid is COc1nccnc1-c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid?
The InChIKey is JRNGTQVGTHFQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c1-18-11-10(14-4-5-15-11)8-6-7(12(16)17)2-3-9(8)13/h2-6H,1H3,(H,16,17).
What are the key properties of 4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid?
4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid has a molecular weight of 264.67 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid is sourced from PubChem (CID 107989853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).