3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione

C16H18N2O3 — CID 141323992

IUPAC3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione
SMILESCOCCN1C2=C(C(=O)c3ccccc3C2=O)N(C)C1C
InChIInChI=1S/C16H18N2O3/c1-10-17(2)13-14(18(10)8-9-21-3)16(20)12-7-5-4-6-11(12)15(13)19/h4-7,10H,8-9H2,1-3H3
InChIKeyXPEKXCADRJXFIB-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.52
Rot. Bonds3

About 3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione

3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione (PubChem CID 141323992) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione
PubChem CID141323992
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione
SMILESCOCCN1C2=C(C(=O)c3ccccc3C2=O)N(C)C1C
InChIInChI=1S/C16H18N2O3/c1-10-17(2)13-14(18(10)8-9-21-3)16(20)12-7-5-4-6-11(12)15(13)19/h4-7,10H,8-9H2,1-3H3
InChIKeyXPEKXCADRJXFIB-UHFFFAOYSA-N
XLogP1.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione?
The IUPAC name of 3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione (CID 141323992) is 3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione.
What is the SMILES notation for 3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione?
The canonical SMILES for 3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione is COCCN1C2=C(C(=O)c3ccccc3C2=O)N(C)C1C.
What is the InChIKey of 3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione?
The InChIKey is XPEKXCADRJXFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-17(2)13-14(18(10)8-9-21-3)16(20)12-7-5-4-6-11(12)15(13)19/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione?
3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione has a molecular weight of 286.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-1,2-dimethyl-2H-benzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 141323992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).