3-(4-butylphenoxy)pyrazine-2-carboxylic acid

C15H16N2O3 — CID 115493465

IUPAC3-(4-butylphenoxy)pyrazine-2-carboxylic acid
SMILESCCCCc1ccc(Oc2nccnc2C(=O)O)cc1
InChIInChI=1S/C15H16N2O3/c1-2-3-4-11-5-7-12(8-6-11)20-14-13(15(18)19)16-9-10-17-14/h5-10H,2-4H2,1H3,(H,18,19)
InChIKeyBRPWEWPFSFQSMD-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.31
Rot. Bonds6

About 3-(4-butylphenoxy)pyrazine-2-carboxylic acid

3-(4-butylphenoxy)pyrazine-2-carboxylic acid (PubChem CID 115493465) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(4-butylphenoxy)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-butylphenoxy)pyrazine-2-carboxylic acid
PubChem CID115493465
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-(4-butylphenoxy)pyrazine-2-carboxylic acid
SMILESCCCCc1ccc(Oc2nccnc2C(=O)O)cc1
InChIInChI=1S/C15H16N2O3/c1-2-3-4-11-5-7-12(8-6-11)20-14-13(15(18)19)16-9-10-17-14/h5-10H,2-4H2,1H3,(H,18,19)
InChIKeyBRPWEWPFSFQSMD-UHFFFAOYSA-N
XLogP3.31
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenoxy)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(4-butylphenoxy)pyrazine-2-carboxylic acid (CID 115493465) is 3-(4-butylphenoxy)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(4-butylphenoxy)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(4-butylphenoxy)pyrazine-2-carboxylic acid is CCCCc1ccc(Oc2nccnc2C(=O)O)cc1.
What is the InChIKey of 3-(4-butylphenoxy)pyrazine-2-carboxylic acid?
The InChIKey is BRPWEWPFSFQSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-3-4-11-5-7-12(8-6-11)20-14-13(15(18)19)16-9-10-17-14/h5-10H,2-4H2,1H3,(H,18,19).
What are the key properties of 3-(4-butylphenoxy)pyrazine-2-carboxylic acid?
3-(4-butylphenoxy)pyrazine-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 115493465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).