1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione

C19H15FN2O4 — CID 95917524

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione
SMILESCc1ccc(F)cc1-n1ccn(Cc2ccc3c(c2)OCO3)c(=O)c1=O
InChIInChI=1S/C19H15FN2O4/c1-12-2-4-14(20)9-15(12)22-7-6-21(18(23)19(22)24)10-13-3-5-16-17(8-13)26-11-25-16/h2-9H,10-11H2,1H3
InChIKeyUZJHIHQCRYIMAL-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.22
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione

1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione (PubChem CID 95917524) has the molecular formula C19H15FN2O4 and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione
PubChem CID95917524
Molecular FormulaC19H15FN2O4
Molecular Weight354.34 g/mol
Exact Mass354.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione
SMILESCc1ccc(F)cc1-n1ccn(Cc2ccc3c(c2)OCO3)c(=O)c1=O
InChIInChI=1S/C19H15FN2O4/c1-12-2-4-14(20)9-15(12)22-7-6-21(18(23)19(22)24)10-13-3-5-16-17(8-13)26-11-25-16/h2-9H,10-11H2,1H3
InChIKeyUZJHIHQCRYIMAL-UHFFFAOYSA-N
XLogP2.22
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione (CID 95917524) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione is Cc1ccc(F)cc1-n1ccn(Cc2ccc3c(c2)OCO3)c(=O)c1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione?
The InChIKey is UZJHIHQCRYIMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4/c1-12-2-4-14(20)9-15(12)22-7-6-21(18(23)19(22)24)10-13-3-5-16-17(8-13)26-11-25-16/h2-9H,10-11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione?
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione has a molecular weight of 354.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione is sourced from PubChem (CID 95917524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).