butyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate

C13H16N2O3 — CID 145015660

IUPACbutyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate
SMILESC#CC(C)Oc1cnc(C(=O)OCCCC)cn1
InChIInChI=1S/C13H16N2O3/c1-4-6-7-17-13(16)11-8-15-12(9-14-11)18-10(3)5-2/h2,8-10H,4,6-7H2,1,3H3
InChIKeyLXYQQPFFLNLXFC-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.83
Rot. Bonds6

About butyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate

butyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate (PubChem CID 145015660) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is butyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate
PubChem CID145015660
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namebutyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate
SMILESC#CC(C)Oc1cnc(C(=O)OCCCC)cn1
InChIInChI=1S/C13H16N2O3/c1-4-6-7-17-13(16)11-8-15-12(9-14-11)18-10(3)5-2/h2,8-10H,4,6-7H2,1,3H3
InChIKeyLXYQQPFFLNLXFC-UHFFFAOYSA-N
XLogP1.83
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate?
The IUPAC name of butyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate (CID 145015660) is butyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate.
What is the SMILES notation for butyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate?
The canonical SMILES for butyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate is C#CC(C)Oc1cnc(C(=O)OCCCC)cn1.
What is the InChIKey of butyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate?
The InChIKey is LXYQQPFFLNLXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-6-7-17-13(16)11-8-15-12(9-14-11)18-10(3)5-2/h2,8-10H,4,6-7H2,1,3H3.
What are the key properties of butyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate?
butyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-but-3-yn-2-yloxypyrazine-2-carboxylate is sourced from PubChem (CID 145015660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).