5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one

C13H16N2O2 — CID 117207979

IUPAC5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one
SMILESCc1ccc2[nH]c(=O)n(C3CCCCO3)c2c1
InChIInChI=1S/C13H16N2O2/c1-9-5-6-10-11(8-9)15(13(16)14-10)12-4-2-3-7-17-12/h5-6,8,12H,2-4,7H2,1H3,(H,14,16)
InChIKeyGUDPDPGWYYEUJX-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.34
Rot. Bonds1

About 5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one

5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one (PubChem CID 117207979) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one
PubChem CID117207979
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one
SMILESCc1ccc2[nH]c(=O)n(C3CCCCO3)c2c1
InChIInChI=1S/C13H16N2O2/c1-9-5-6-10-11(8-9)15(13(16)14-10)12-4-2-3-7-17-12/h5-6,8,12H,2-4,7H2,1H3,(H,14,16)
InChIKeyGUDPDPGWYYEUJX-UHFFFAOYSA-N
XLogP2.34
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one?
The IUPAC name of 5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one (CID 117207979) is 5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one is Cc1ccc2[nH]c(=O)n(C3CCCCO3)c2c1.
What is the InChIKey of 5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one?
The InChIKey is GUDPDPGWYYEUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-5-6-10-11(8-9)15(13(16)14-10)12-4-2-3-7-17-12/h5-6,8,12H,2-4,7H2,1H3,(H,14,16).
What are the key properties of 5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one?
5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one has a molecular weight of 232.28 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(oxan-2-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117207979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).