2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole

C13H11N3O2 — CID 141176608

IUPAC2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole
SMILESc1c[nH]c(-c2nc3c4c(ccc3[nH]2)OCCO4)c1
InChIInChI=1S/C13H11N3O2/c1-2-9(14-5-1)13-15-8-3-4-10-12(11(8)16-13)18-7-6-17-10/h1-5,14H,6-7H2,(H,15,16)
InChIKeyITPYVKIOPZNTDL-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.33
Rot. Bonds1

About 2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole

2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole (PubChem CID 141176608) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole.

Molecular Properties

Compound Name2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole
PubChem CID141176608
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole
SMILESc1c[nH]c(-c2nc3c4c(ccc3[nH]2)OCCO4)c1
InChIInChI=1S/C13H11N3O2/c1-2-9(14-5-1)13-15-8-3-4-10-12(11(8)16-13)18-7-6-17-10/h1-5,14H,6-7H2,(H,15,16)
InChIKeyITPYVKIOPZNTDL-UHFFFAOYSA-N
XLogP2.33
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
The IUPAC name of 2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole (CID 141176608) is 2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole.
What is the SMILES notation for 2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
The canonical SMILES for 2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole is c1c[nH]c(-c2nc3c4c(ccc3[nH]2)OCCO4)c1.
What is the InChIKey of 2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
The InChIKey is ITPYVKIOPZNTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-2-9(14-5-1)13-15-8-3-4-10-12(11(8)16-13)18-7-6-17-10/h1-5,14H,6-7H2,(H,15,16).
What are the key properties of 2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole has a molecular weight of 241.25 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-2-yl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole is sourced from PubChem (CID 141176608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).