butyl 2-cyano-2-pyrazin-2-ylacetate

C11H13N3O2 — CID 71146804

IUPACbutyl 2-cyano-2-pyrazin-2-ylacetate
SMILESCCCCOC(=O)C(C#N)c1cnccn1
InChIInChI=1S/C11H13N3O2/c1-2-3-6-16-11(15)9(7-12)10-8-13-4-5-14-10/h4-5,8-9H,2-3,6H2,1H3
InChIKeyGLZHLSHPWZSYGY-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.43
Rot. Bonds5

About butyl 2-cyano-2-pyrazin-2-ylacetate

butyl 2-cyano-2-pyrazin-2-ylacetate (PubChem CID 71146804) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is butyl 2-cyano-2-pyrazin-2-ylacetate.

Molecular Properties

Compound Namebutyl 2-cyano-2-pyrazin-2-ylacetate
PubChem CID71146804
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Namebutyl 2-cyano-2-pyrazin-2-ylacetate
SMILESCCCCOC(=O)C(C#N)c1cnccn1
InChIInChI=1S/C11H13N3O2/c1-2-3-6-16-11(15)9(7-12)10-8-13-4-5-14-10/h4-5,8-9H,2-3,6H2,1H3
InChIKeyGLZHLSHPWZSYGY-UHFFFAOYSA-N
XLogP1.43
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-cyano-2-pyrazin-2-ylacetate?
The IUPAC name of butyl 2-cyano-2-pyrazin-2-ylacetate (CID 71146804) is butyl 2-cyano-2-pyrazin-2-ylacetate.
What is the SMILES notation for butyl 2-cyano-2-pyrazin-2-ylacetate?
The canonical SMILES for butyl 2-cyano-2-pyrazin-2-ylacetate is CCCCOC(=O)C(C#N)c1cnccn1.
What is the InChIKey of butyl 2-cyano-2-pyrazin-2-ylacetate?
The InChIKey is GLZHLSHPWZSYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-3-6-16-11(15)9(7-12)10-8-13-4-5-14-10/h4-5,8-9H,2-3,6H2,1H3.
What are the key properties of butyl 2-cyano-2-pyrazin-2-ylacetate?
butyl 2-cyano-2-pyrazin-2-ylacetate has a molecular weight of 219.24 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-cyano-2-pyrazin-2-ylacetate is sourced from PubChem (CID 71146804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).