3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate

C11H15ClN2O2 — CID 107382642

IUPAC3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate
SMILESCC(C)(C)CCOC(=O)c1cnc(Cl)cn1
InChIInChI=1S/C11H15ClN2O2/c1-11(2,3)4-5-16-10(15)8-6-14-9(12)7-13-8/h6-7H,4-5H2,1-3H3
InChIKeyDCWIYRHDJHUYLK-UHFFFAOYSA-N
MW242.71 g/mol
LogP2.72
Rot. Bonds3

About 3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate

3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate (PubChem CID 107382642) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate
PubChem CID107382642
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate
SMILESCC(C)(C)CCOC(=O)c1cnc(Cl)cn1
InChIInChI=1S/C11H15ClN2O2/c1-11(2,3)4-5-16-10(15)8-6-14-9(12)7-13-8/h6-7H,4-5H2,1-3H3
InChIKeyDCWIYRHDJHUYLK-UHFFFAOYSA-N
XLogP2.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate (CID 107382642) is 3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate is CC(C)(C)CCOC(=O)c1cnc(Cl)cn1.
What is the InChIKey of 3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate?
The InChIKey is DCWIYRHDJHUYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-11(2,3)4-5-16-10(15)8-6-14-9(12)7-13-8/h6-7H,4-5H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate?
3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate has a molecular weight of 242.71 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate is sourced from PubChem (CID 107382642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).