1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione

C17H18N2O4 — CID 163346943

IUPAC1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione
SMILESO=c1c(=O)n(-c2ccc3c(c2)OCO3)ccn1CC1CCCC1
InChIInChI=1S/C17H18N2O4/c20-16-17(21)19(8-7-18(16)10-12-3-1-2-4-12)13-5-6-14-15(9-13)23-11-22-14/h5-9,12H,1-4,10-11H2
InChIKeyFLTBSBNNYGOZBX-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.92
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione

1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione (PubChem CID 163346943) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione
PubChem CID163346943
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione
SMILESO=c1c(=O)n(-c2ccc3c(c2)OCO3)ccn1CC1CCCC1
InChIInChI=1S/C17H18N2O4/c20-16-17(21)19(8-7-18(16)10-12-3-1-2-4-12)13-5-6-14-15(9-13)23-11-22-14/h5-9,12H,1-4,10-11H2
InChIKeyFLTBSBNNYGOZBX-UHFFFAOYSA-N
XLogP1.92
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.92
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-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione (CID 163346943) is 1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione is O=c1c(=O)n(-c2ccc3c(c2)OCO3)ccn1CC1CCCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione?
The InChIKey is FLTBSBNNYGOZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-16-17(21)19(8-7-18(16)10-12-3-1-2-4-12)13-5-6-14-15(9-13)23-11-22-14/h5-9,12H,1-4,10-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione?
1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione has a molecular weight of 314.34 g/mol, XLogP of 1.92, 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-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione is sourced from PubChem (CID 163346943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).