ethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole

C16H26N2O2 — CID 142874253

IUPACethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole
SMILESCC.CC.CCC1COc2ccc3[nH]c(C)nc3c2O1
InChIInChI=1S/C12H14N2O2.2C2H6/c1-3-8-6-15-10-5-4-9-11(12(10)16-8)14-7(2)13-9;2*1-2/h4-5,8H,3,6H2,1-2H3,(H,13,14);2*1-2H3
InChIKeyNRGROALDPBNZQI-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.47
Rot. Bonds1

About ethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole

ethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole (PubChem CID 142874253) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is ethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole.

Molecular Properties

Compound Nameethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole
PubChem CID142874253
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nameethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole
SMILESCC.CC.CCC1COc2ccc3[nH]c(C)nc3c2O1
InChIInChI=1S/C12H14N2O2.2C2H6/c1-3-8-6-15-10-5-4-9-11(12(10)16-8)14-7(2)13-9;2*1-2/h4-5,8H,3,6H2,1-2H3,(H,13,14);2*1-2H3
InChIKeyNRGROALDPBNZQI-UHFFFAOYSA-N
XLogP4.47
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
The IUPAC name of ethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole (CID 142874253) is ethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole.
What is the SMILES notation for ethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
The canonical SMILES for ethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole is CC.CC.CCC1COc2ccc3[nH]c(C)nc3c2O1.
What is the InChIKey of ethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
The InChIKey is NRGROALDPBNZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.2C2H6/c1-3-8-6-15-10-5-4-9-11(12(10)16-8)14-7(2)13-9;2*1-2/h4-5,8H,3,6H2,1-2H3,(H,13,14);2*1-2H3.
What are the key properties of ethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
ethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole has a molecular weight of 278.40 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole is sourced from PubChem (CID 142874253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).