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

C14H16N2O3 — CID 54942703

IUPAC1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)ncn2CC1CCCCO1
InChIInChI=1S/C14H16N2O3/c17-14(18)10-4-5-13-12(7-10)15-9-16(13)8-11-3-1-2-6-19-11/h4-5,7,9,11H,1-3,6,8H2,(H,17,18)
InChIKeyFOBXLDVIFYDJDA-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.30
Rot. Bonds3

About 1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid

1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 54942703) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID54942703
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)ncn2CC1CCCCO1
InChIInChI=1S/C14H16N2O3/c17-14(18)10-4-5-13-12(7-10)15-9-16(13)8-11-3-1-2-6-19-11/h4-5,7,9,11H,1-3,6,8H2,(H,17,18)
InChIKeyFOBXLDVIFYDJDA-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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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 54942703) is 1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)ncn2CC1CCCCO1.
What is the InChIKey of 1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is FOBXLDVIFYDJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-14(18)10-4-5-13-12(7-10)15-9-16(13)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 1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid?
1-(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 1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 54942703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).