2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole

C14H16N2O3 — CID 43168748

IUPAC2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
SMILESc1c2c(cc3[nH]c(C4CCCO4)nc13)OCCCO2
InChIInChI=1S/C14H16N2O3/c1-3-11(17-4-1)14-15-9-7-12-13(8-10(9)16-14)19-6-2-5-18-12/h7-8,11H,1-6H2,(H,15,16)
InChIKeyCTHLPCWSYAHAEZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.58
Rot. Bonds1

About 2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole

2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole (PubChem CID 43168748) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole.

Molecular Properties

Compound Name2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
PubChem CID43168748
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
SMILESc1c2c(cc3[nH]c(C4CCCO4)nc13)OCCCO2
InChIInChI=1S/C14H16N2O3/c1-3-11(17-4-1)14-15-9-7-12-13(8-10(9)16-14)19-6-2-5-18-12/h7-8,11H,1-6H2,(H,15,16)
InChIKeyCTHLPCWSYAHAEZ-UHFFFAOYSA-N
XLogP2.58
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The IUPAC name of 2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole (CID 43168748) is 2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole.
What is the SMILES notation for 2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The canonical SMILES for 2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole is c1c2c(cc3[nH]c(C4CCCO4)nc13)OCCCO2.
What is the InChIKey of 2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The InChIKey is CTHLPCWSYAHAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-11(17-4-1)14-15-9-7-12-13(8-10(9)16-14)19-6-2-5-18-12/h7-8,11H,1-6H2,(H,15,16).
What are the key properties of 2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole has a molecular weight of 260.29 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole is sourced from PubChem (CID 43168748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).