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

C14H16N2O4 — CID 82783976

IUPAC3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=O)n(CC3CCCCO3)c2c1
InChIInChI=1S/C14H16N2O4/c17-13(18)9-4-5-11-12(7-9)16(14(19)15-11)8-10-3-1-2-6-20-10/h4-5,7,10H,1-3,6,8H2,(H,15,19)(H,17,18)
InChIKeyDRYMDQNOZSJQPP-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.60
Rot. Bonds3

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

3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid (PubChem CID 82783976) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
PubChem CID82783976
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=O)n(CC3CCCCO3)c2c1
InChIInChI=1S/C14H16N2O4/c17-13(18)9-4-5-11-12(7-9)16(14(19)15-11)8-10-3-1-2-6-20-10/h4-5,7,10H,1-3,6,8H2,(H,15,19)(H,17,18)
InChIKeyDRYMDQNOZSJQPP-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid (CID 82783976) is 3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2[nH]c(=O)n(CC3CCCCO3)c2c1.
What is the InChIKey of 3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The InChIKey is DRYMDQNOZSJQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-13(18)9-4-5-11-12(7-9)16(14(19)15-11)8-10-3-1-2-6-20-10/h4-5,7,10H,1-3,6,8H2,(H,15,19)(H,17,18).
What are the key properties of 3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82783976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).