3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid

C14H16N2O3 — CID 82791226

IUPAC3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2ncn(CC3CCCCO3)c2c1
InChIInChI=1S/C14H16N2O3/c17-14(18)10-4-5-12-13(7-10)16(9-15-12)8-11-3-1-2-6-19-11/h4-5,7,9,11H,1-3,6,8H2,(H,17,18)
InChIKeyRNGATNAWYKPUCX-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.30
Rot. Bonds3

About 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid

3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 82791226) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID82791226
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2ncn(CC3CCCCO3)c2c1
InChIInChI=1S/C14H16N2O3/c17-14(18)10-4-5-12-13(7-10)16(9-15-12)8-11-3-1-2-6-19-11/h4-5,7,9,11H,1-3,6,8H2,(H,17,18)
InChIKeyRNGATNAWYKPUCX-UHFFFAOYSA-N
XLogP2.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 54942703
methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175810663
3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791302
3-(cyclobutylmethyl)benzimidazole-5-carboxylic acid
CID 82791377
3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 114400969
chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175836767
3-(oxetan-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 151354727
1-(oxan-2-ylmethyl)indole-6-carboxylic acid
CID 63936403
1-(oxan-2-ylmethyl)indole-5-carboxylic acid
CID 63935795
3-(carboxymethyl)benzimidazole-5-carboxylic acid
CID 16763194
1-(oxan-2-ylmethyl)benzimidazol-5-amine
CID 62506253
1-(oxolan-2-ylmethyl)indole-5-carboxylic acid
CID 63749653

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 82791226) is 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2ncn(CC3CCCCO3)c2c1.
What is the InChIKey of 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is RNGATNAWYKPUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-14(18)10-4-5-12-13(7-10)16(9-15-12)8-11-3-1-2-6-19-11/h4-5,7,9,11H,1-3,6,8H2,(H,17,18).
What are the key properties of 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid?
3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82791226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).