5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one

C12H12F2N2O — CID 154473058

IUPAC5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one
SMILESC=C/C=C\c1nc(C(F)(F)C=C)c(=O)[nH]c1C
InChIInChI=1S/C12H12F2N2O/c1-4-6-7-9-8(3)15-11(17)10(16-9)12(13,14)5-2/h4-7H,1-2H2,3H3,(H,15,17)/b7-6-
InChIKeyLUYDNMUKOLMGCE-SREVYHEPSA-N
MW238.24 g/mol
LogP2.56
Rot. Bonds4

About 5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one

5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one (PubChem CID 154473058) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one
PubChem CID154473058
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one
SMILESC=C/C=C\c1nc(C(F)(F)C=C)c(=O)[nH]c1C
InChIInChI=1S/C12H12F2N2O/c1-4-6-7-9-8(3)15-11(17)10(16-9)12(13,14)5-2/h4-7H,1-2H2,3H3,(H,15,17)/b7-6-
InChIKeyLUYDNMUKOLMGCE-SREVYHEPSA-N
XLogP2.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one (CID 154473058) is 5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one is C=C/C=C\c1nc(C(F)(F)C=C)c(=O)[nH]c1C.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one?
The InChIKey is LUYDNMUKOLMGCE-SREVYHEPSA-N. The full InChI is InChI=1S/C12H12F2N2O/c1-4-6-7-9-8(3)15-11(17)10(16-9)12(13,14)5-2/h4-7H,1-2H2,3H3,(H,15,17)/b7-6-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one?
5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one has a molecular weight of 238.24 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-3-(1,1-difluoroprop-2-enyl)-6-methyl-1H-pyrazin-2-one is sourced from PubChem (CID 154473058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).