2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

C18H15N3O5 — CID 8981938

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 8981938) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
• PubChem CID: 8981938
• Molecular Formula: C18H15N3O5
• Molecular Weight: 353.33 g/mol
• Exact Mass: 353.10
• IUPAC Name: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
• SMILES: N#Cc1c2n(c(=O)n(CC(=O)c3ccc4c(c3)OCCO4)c1=O)CCC2
• InChI: InChI=1S/C18H15N3O5/c19-9-12-13-2-1-5-20(13)18(24)21(17(12)23)10-14(22)11-3-4-15-16(8-11)26-7-6-25-15/h3-4,8H,1-2,5-7,10H2
• InChIKey: YCXRGBYLPWORJM-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 103.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.33
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 8981938) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is N#Cc1c2n(c(=O)n(CC(=O)c3ccc4c(c3)OCCO4)c1=O)CCC2.

What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

The InChIKey is YCXRGBYLPWORJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c19-9-12-13-2-1-5-20(13)18(24)21(17(12)23)10-14(22)11-3-4-15-16(8-11)26-7-6-25-15/h3-4,8H,1-2,5-7,10H2.

What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 353.33 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 8981938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).