3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile

C14H15N3O — CID 116873399

IUPAC3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile
SMILESCc1nc2ccc(C3(CCC#N)COC3)cc2[nH]1
InChIInChI=1S/C14H15N3O/c1-10-16-12-4-3-11(7-13(12)17-10)14(5-2-6-15)8-18-9-14/h3-4,7H,2,5,8-9H2,1H3,(H,16,17)
InChIKeyYBSATJHVCGAKBU-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.44
Rot. Bonds3

About 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile

3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile (PubChem CID 116873399) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile
PubChem CID116873399
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile
SMILESCc1nc2ccc(C3(CCC#N)COC3)cc2[nH]1
InChIInChI=1S/C14H15N3O/c1-10-16-12-4-3-11(7-13(12)17-10)14(5-2-6-15)8-18-9-14/h3-4,7H,2,5,8-9H2,1H3,(H,16,17)
InChIKeyYBSATJHVCGAKBU-UHFFFAOYSA-N
XLogP2.44
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile?
The IUPAC name of 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile (CID 116873399) is 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile?
The canonical SMILES for 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile is Cc1nc2ccc(C3(CCC#N)COC3)cc2[nH]1.
What is the InChIKey of 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile?
The InChIKey is YBSATJHVCGAKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-10-16-12-4-3-11(7-13(12)17-10)14(5-2-6-15)8-18-9-14/h3-4,7H,2,5,8-9H2,1H3,(H,16,17).
What are the key properties of 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile?
3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile has a molecular weight of 241.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile is sourced from PubChem (CID 116873399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).