1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one

C12H20N2O — CID 68978153

IUPAC1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one
SMILESC=CCN1C=CN(CCCCC)CC1=O
InChIInChI=1S/C12H20N2O/c1-3-5-6-8-13-9-10-14(7-4-2)12(15)11-13/h4,9-10H,2-3,5-8,11H2,1H3
InChIKeyVYBRYYOJMMHIJZ-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.98
Rot. Bonds6

About 1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one

1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one (PubChem CID 68978153) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one.

Molecular Properties

Compound Name1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one
PubChem CID68978153
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one
SMILESC=CCN1C=CN(CCCCC)CC1=O
InChIInChI=1S/C12H20N2O/c1-3-5-6-8-13-9-10-14(7-4-2)12(15)11-13/h4,9-10H,2-3,5-8,11H2,1H3
InChIKeyVYBRYYOJMMHIJZ-UHFFFAOYSA-N
XLogP1.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one?
The IUPAC name of 1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one (CID 68978153) is 1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one.
What is the SMILES notation for 1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one?
The canonical SMILES for 1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one is C=CCN1C=CN(CCCCC)CC1=O.
What is the InChIKey of 1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one?
The InChIKey is VYBRYYOJMMHIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-5-6-8-13-9-10-14(7-4-2)12(15)11-13/h4,9-10H,2-3,5-8,11H2,1H3.
What are the key properties of 1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one?
1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one has a molecular weight of 208.30 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-prop-2-enyl-2H-pyrazin-3-one is sourced from PubChem (CID 68978153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).