2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile

C16H19N3O — CID 116873668

IUPAC2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile
SMILESCc1nc2cc(C3(C(C)(C)C#N)COC3)ccc2n1C
InChIInChI=1S/C16H19N3O/c1-11-18-13-7-12(5-6-14(13)19(11)4)16(9-20-10-16)15(2,3)8-17/h5-7H,9-10H2,1-4H3
InChIKeyBVKAWKJTUGOUBZ-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.70
Rot. Bonds2

About 2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile

2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile (PubChem CID 116873668) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile
PubChem CID116873668
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile
SMILESCc1nc2cc(C3(C(C)(C)C#N)COC3)ccc2n1C
InChIInChI=1S/C16H19N3O/c1-11-18-13-7-12(5-6-14(13)19(11)4)16(9-20-10-16)15(2,3)8-17/h5-7H,9-10H2,1-4H3
InChIKeyBVKAWKJTUGOUBZ-UHFFFAOYSA-N
XLogP2.70
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile (CID 116873668) is 2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile is Cc1nc2cc(C3(C(C)(C)C#N)COC3)ccc2n1C.
What is the InChIKey of 2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile?
The InChIKey is BVKAWKJTUGOUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-11-18-13-7-12(5-6-14(13)19(11)4)16(9-20-10-16)15(2,3)8-17/h5-7H,9-10H2,1-4H3.
What are the key properties of 2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile?
2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile has a molecular weight of 269.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile is sourced from PubChem (CID 116873668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).