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

C15H20N2O2 — CID 62679966

IUPAC2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
SMILESCCC(C)(C)c1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C15H20N2O2/c1-4-15(2,3)14-16-10-8-12-13(9-11(10)17-14)19-7-5-6-18-12/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyHWCFQQALNVIYNT-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.41
Rot. Bonds2

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

2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole (PubChem CID 62679966) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
PubChem CID62679966
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
SMILESCCC(C)(C)c1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C15H20N2O2/c1-4-15(2,3)14-16-10-8-12-13(9-11(10)17-14)19-7-5-6-18-12/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyHWCFQQALNVIYNT-UHFFFAOYSA-N
XLogP3.41
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The IUPAC name of 2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole (CID 62679966) is 2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The canonical SMILES for 2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole is CCC(C)(C)c1nc2cc3c(cc2[nH]1)OCCCO3.
What is the InChIKey of 2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The InChIKey is HWCFQQALNVIYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-4-15(2,3)14-16-10-8-12-13(9-11(10)17-14)19-7-5-6-18-12/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole has a molecular weight of 260.34 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole is sourced from PubChem (CID 62679966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).