3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile

C13H13N3O2 — CID 116873397

IUPAC3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile
SMILESN#CCCC1(c2ccc3[nH]c(=O)[nH]c3c2)COC1
InChIInChI=1S/C13H13N3O2/c14-5-1-4-13(7-18-8-13)9-2-3-10-11(6-9)16-12(17)15-10/h2-3,6H,1,4,7-8H2,(H2,15,16,17)
InChIKeyXSAVKNODVJIHMC-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.43
Rot. Bonds3

About 3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile

3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile (PubChem CID 116873397) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile
PubChem CID116873397
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile
SMILESN#CCCC1(c2ccc3[nH]c(=O)[nH]c3c2)COC1
InChIInChI=1S/C13H13N3O2/c14-5-1-4-13(7-18-8-13)9-2-3-10-11(6-9)16-12(17)15-10/h2-3,6H,1,4,7-8H2,(H2,15,16,17)
InChIKeyXSAVKNODVJIHMC-UHFFFAOYSA-N
XLogP1.43
TPSA81.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile
CID 116873399
2-methyl-2-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile
CID 116873664
3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile
CID 116873372
3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile
CID 116873395
3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile
CID 116873349
5-(3-pyrrolidin-2-yloxetan-3-yl)-1,3-dihydrobenzimidazol-2-one
CID 116870825
5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116871718
5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116869696
3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
CID 116871960
3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116930141
5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 107234691
4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile
CID 115231960

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile?
The IUPAC name of 3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile (CID 116873397) is 3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile?
The canonical SMILES for 3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile is N#CCCC1(c2ccc3[nH]c(=O)[nH]c3c2)COC1.
What is the InChIKey of 3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile?
The InChIKey is XSAVKNODVJIHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c14-5-1-4-13(7-18-8-13)9-2-3-10-11(6-9)16-12(17)15-10/h2-3,6H,1,4,7-8H2,(H2,15,16,17).
What are the key properties of 3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile?
3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile has a molecular weight of 243.27 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile is sourced from PubChem (CID 116873397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).