4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid

C11H13ClN2O3 — CID 103055155

IUPAC4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cc2cnc(Cl)cn2)CCOCC1
InChIInChI=1S/C11H13ClN2O3/c12-9-7-13-8(6-14-9)5-11(10(15)16)1-3-17-4-2-11/h6-7H,1-5H2,(H,15,16)
InChIKeyWUUPMYGHELHIIZ-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.55
Rot. Bonds3

About 4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid

4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid (PubChem CID 103055155) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid
PubChem CID103055155
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cc2cnc(Cl)cn2)CCOCC1
InChIInChI=1S/C11H13ClN2O3/c12-9-7-13-8(6-14-9)5-11(10(15)16)1-3-17-4-2-11/h6-7H,1-5H2,(H,15,16)
InChIKeyWUUPMYGHELHIIZ-UHFFFAOYSA-N
XLogP1.55
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid (CID 103055155) is 4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid is O=C(O)C1(Cc2cnc(Cl)cn2)CCOCC1.
What is the InChIKey of 4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid?
The InChIKey is WUUPMYGHELHIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-9-7-13-8(6-14-9)5-11(10(15)16)1-3-17-4-2-11/h6-7H,1-5H2,(H,15,16).
What are the key properties of 4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid?
4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid has a molecular weight of 256.69 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 103055155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).