3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid

C13H14N2O4 — CID 82791302

IUPAC3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2ncn(CC3COCCO3)c2c1
InChIInChI=1S/C13H14N2O4/c16-13(17)9-1-2-11-12(5-9)15(8-14-11)6-10-7-18-3-4-19-10/h1-2,5,8,10H,3-4,6-7H2,(H,16,17)
InChIKeyZHIDTUMRBWXKBD-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.15
Rot. Bonds3

About 3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid

3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 82791302) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID82791302
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2ncn(CC3COCCO3)c2c1
InChIInChI=1S/C13H14N2O4/c16-13(17)9-1-2-11-12(5-9)15(8-14-11)6-10-7-18-3-4-19-10/h1-2,5,8,10H,3-4,6-7H2,(H,16,17)
InChIKeyZHIDTUMRBWXKBD-UHFFFAOYSA-N
XLogP1.15
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 82791302) is 3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2ncn(CC3COCCO3)c2c1.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is ZHIDTUMRBWXKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-13(17)9-1-2-11-12(5-9)15(8-14-11)6-10-7-18-3-4-19-10/h1-2,5,8,10H,3-4,6-7H2,(H,16,17).
What are the key properties of 3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid?
3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82791302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).