3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid

C14H16N2O4 — CID 82784396

IUPAC3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=O)n(CC3CCOCC3)c2c1
InChIInChI=1S/C14H16N2O4/c17-13(18)10-1-2-11-12(7-10)16(14(19)15-11)8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,19)(H,17,18)
InChIKeyPDGCNOKBKIOMRC-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.45
Rot. Bonds3

About 3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid

3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid (PubChem CID 82784396) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
PubChem CID82784396
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=O)n(CC3CCOCC3)c2c1
InChIInChI=1S/C14H16N2O4/c17-13(18)10-1-2-11-12(7-10)16(14(19)15-11)8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,19)(H,17,18)
InChIKeyPDGCNOKBKIOMRC-UHFFFAOYSA-N
XLogP1.45
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid (CID 82784396) is 3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2[nH]c(=O)n(CC3CCOCC3)c2c1.
What is the InChIKey of 3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The InChIKey is PDGCNOKBKIOMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-13(18)10-1-2-11-12(7-10)16(14(19)15-11)8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,19)(H,17,18).
What are the key properties of 3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82784396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).