5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one

C13H16N2O3 — CID 117208125

IUPAC5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(O)cc2n1CC1CCCOC1
InChIInChI=1S/C13H16N2O3/c16-10-3-4-11-12(6-10)15(13(17)14-11)7-9-2-1-5-18-8-9/h3-4,6,9,16H,1-2,5,7-8H2,(H,14,17)
InChIKeyFTBRONFKVCSTMG-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.46
Rot. Bonds2

About 5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one

5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one (PubChem CID 117208125) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one
PubChem CID117208125
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(O)cc2n1CC1CCCOC1
InChIInChI=1S/C13H16N2O3/c16-10-3-4-11-12(6-10)15(13(17)14-11)7-9-2-1-5-18-8-9/h3-4,6,9,16H,1-2,5,7-8H2,(H,14,17)
InChIKeyFTBRONFKVCSTMG-UHFFFAOYSA-N
XLogP1.46
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one?
The IUPAC name of 5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one (CID 117208125) is 5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one is O=c1[nH]c2ccc(O)cc2n1CC1CCCOC1.
What is the InChIKey of 5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one?
The InChIKey is FTBRONFKVCSTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-10-3-4-11-12(6-10)15(13(17)14-11)7-9-2-1-5-18-8-9/h3-4,6,9,16H,1-2,5,7-8H2,(H,14,17).
What are the key properties of 5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one?
5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one has a molecular weight of 248.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117208125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).