5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile

C11H11N3O2 — CID 156714727

IUPAC5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile
SMILESC=C(C=O)CCCOc1cnc(C#N)cn1
InChIInChI=1S/C11H11N3O2/c1-9(8-15)3-2-4-16-11-7-13-10(5-12)6-14-11/h6-8H,1-4H2
InChIKeyKQLCXDHRGMEQMR-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.26
Rot. Bonds6

About 5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile

5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile (PubChem CID 156714727) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile
PubChem CID156714727
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile
SMILESC=C(C=O)CCCOc1cnc(C#N)cn1
InChIInChI=1S/C11H11N3O2/c1-9(8-15)3-2-4-16-11-7-13-10(5-12)6-14-11/h6-8H,1-4H2
InChIKeyKQLCXDHRGMEQMR-UHFFFAOYSA-N
XLogP1.26
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile?
The IUPAC name of 5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile (CID 156714727) is 5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile.
What is the SMILES notation for 5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile?
The canonical SMILES for 5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile is C=C(C=O)CCCOc1cnc(C#N)cn1.
What is the InChIKey of 5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile?
The InChIKey is KQLCXDHRGMEQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-9(8-15)3-2-4-16-11-7-13-10(5-12)6-14-11/h6-8H,1-4H2.
What are the key properties of 5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile?
5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile has a molecular weight of 217.23 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-formylpent-4-enoxy)pyrazine-2-carbonitrile is sourced from PubChem (CID 156714727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).