3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid

C11H13ClN2O3 — CID 103055179

IUPAC3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid
SMILESCC1OCCC1(Cc1cnc(Cl)cn1)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-7-11(10(15)16,2-3-17-7)4-8-5-14-9(12)6-13-8/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyXOKXPGYHDSEXJP-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.55
Rot. Bonds3

About 3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid

3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid (PubChem CID 103055179) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid
PubChem CID103055179
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid
SMILESCC1OCCC1(Cc1cnc(Cl)cn1)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-7-11(10(15)16,2-3-17-7)4-8-5-14-9(12)6-13-8/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyXOKXPGYHDSEXJP-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 3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid?
The IUPAC name of 3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid (CID 103055179) is 3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid?
The canonical SMILES for 3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid is CC1OCCC1(Cc1cnc(Cl)cn1)C(=O)O.
What is the InChIKey of 3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid?
The InChIKey is XOKXPGYHDSEXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-7-11(10(15)16,2-3-17-7)4-8-5-14-9(12)6-13-8/h5-7H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid?
3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-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 3-[(5-chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 103055179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).