methyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate

C11H11N3O2 — CID 131721341

IUPACmethyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate
SMILESCOC(=O)/C(C#N)=C/CCc1cnccn1
InChIInChI=1S/C11H11N3O2/c1-16-11(15)9(7-12)3-2-4-10-8-13-5-6-14-10/h3,5-6,8H,2,4H2,1H3/b9-3+
InChIKeyNSGZFVHJOJGXHH-YCRREMRBSA-N
MW217.23 g/mol
LogP1.03
Rot. Bonds4

About methyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate

methyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate (PubChem CID 131721341) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is methyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate
PubChem CID131721341
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namemethyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate
SMILESCOC(=O)/C(C#N)=C/CCc1cnccn1
InChIInChI=1S/C11H11N3O2/c1-16-11(15)9(7-12)3-2-4-10-8-13-5-6-14-10/h3,5-6,8H,2,4H2,1H3/b9-3+
InChIKeyNSGZFVHJOJGXHH-YCRREMRBSA-N
XLogP1.03
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate?
The IUPAC name of methyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate (CID 131721341) is methyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate is COC(=O)/C(C#N)=C/CCc1cnccn1.
What is the InChIKey of methyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate?
The InChIKey is NSGZFVHJOJGXHH-YCRREMRBSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-16-11(15)9(7-12)3-2-4-10-8-13-5-6-14-10/h3,5-6,8H,2,4H2,1H3/b9-3+.
What are the key properties of methyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate?
methyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate has a molecular weight of 217.23 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate is sourced from PubChem (CID 131721341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).