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

C13H16N2O3 — CID 117208085

IUPAC5-hydroxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(O)cc2n1CC1CCCCO1
InChIInChI=1S/C13H16N2O3/c16-9-4-5-11-12(7-9)15(13(17)14-11)8-10-3-1-2-6-18-10/h4-5,7,10,16H,1-3,6,8H2,(H,14,17)
InChIKeyGQKHICFVDJVKEC-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.60
Rot. Bonds2

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

5-hydroxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one (PubChem CID 117208085) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-hydroxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-hydroxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one
PubChem CID117208085
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name5-hydroxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(O)cc2n1CC1CCCCO1
InChIInChI=1S/C13H16N2O3/c16-9-4-5-11-12(7-9)15(13(17)14-11)8-10-3-1-2-6-18-10/h4-5,7,10,16H,1-3,6,8H2,(H,14,17)
InChIKeyGQKHICFVDJVKEC-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82783976
5-methoxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one
CID 117208086
5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117208125
5-hydroxy-3-(oxan-2-yl)-1H-benzimidazol-2-one
CID 117208004
6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazol-2-one
CID 110491161
3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784396
5-hydroxy-3-(2-methoxyethyl)-1H-benzimidazol-2-one
CID 117207732
6,7-diethoxy-3-(oxolan-2-ylmethyl)-1H-quinazoline-2,4-dione
CID 4298608
3-morpholin-4-yl-1-[[(2S)-oxan-2-yl]methyl]quinoxalin-2-one
CID 94181113
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate
CID 156856886
N-[(3-methylphenyl)methyl]-2-(2-oxo-3H-benzimidazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 97273224
N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide
CID 3236914

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one?
The IUPAC name of 5-hydroxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one (CID 117208085) is 5-hydroxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 5-hydroxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 5-hydroxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one is O=c1[nH]c2ccc(O)cc2n1CC1CCCCO1.
What is the InChIKey of 5-hydroxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one?
The InChIKey is GQKHICFVDJVKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-9-4-5-11-12(7-9)15(13(17)14-11)8-10-3-1-2-6-18-10/h4-5,7,10,16H,1-3,6,8H2,(H,14,17).
What are the key properties of 5-hydroxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one?
5-hydroxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one has a molecular weight of 248.28 g/mol, XLogP of 1.60, 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-2-ylmethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117208085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).