2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile

C14H15N3O2 — CID 65035535

IUPAC2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile
SMILESCCn1c(C2COCCO2)nc2cc(C#N)ccc21
InChIInChI=1S/C14H15N3O2/c1-2-17-12-4-3-10(8-15)7-11(12)16-14(17)13-9-18-5-6-19-13/h3-4,7,13H,2,5-6,9H2,1H3
InChIKeyNOMBVVRZRJCCCS-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.02
Rot. Bonds2

About 2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile

2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile (PubChem CID 65035535) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile
PubChem CID65035535
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile
SMILESCCn1c(C2COCCO2)nc2cc(C#N)ccc21
InChIInChI=1S/C14H15N3O2/c1-2-17-12-4-3-10(8-15)7-11(12)16-14(17)13-9-18-5-6-19-13/h3-4,7,13H,2,5-6,9H2,1H3
InChIKeyNOMBVVRZRJCCCS-UHFFFAOYSA-N
XLogP2.02
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile
CID 65040513
2-cycloheptyl-1-ethylbenzimidazole-5-carbonitrile
CID 65040296
1-ethyl-2-(2,2,3,3-tetramethylcyclopropyl)benzimidazole-5-carbonitrile
CID 66478269
1-cyclopropyl-2-(oxolan-3-yl)benzimidazole-5-carbonitrile
CID 65040320
1-ethyl-2-(2-morpholin-4-ylpyrimidin-5-yl)benzimidazole-5-carbonitrile
CID 75391041
1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040248
2-(2,2-dimethylcyclopropyl)-1-propylbenzimidazole-5-carbonitrile
CID 107003447
1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 65159499
2-cycloheptyl-1-propylbenzimidazole-5-carbonitrile
CID 65040307
2-butyl-1-ethylbenzimidazole-5-carbonitrile
CID 65040583
1-ethyl-2-pyridin-4-ylbenzimidazole-5-carbonitrile
CID 65034992
2-(3,5-difluorophenyl)-1-ethylbenzimidazole-5-carbonitrile
CID 65040108

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile (CID 65035535) is 2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile is CCn1c(C2COCCO2)nc2cc(C#N)ccc21.
What is the InChIKey of 2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile?
The InChIKey is NOMBVVRZRJCCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-17-12-4-3-10(8-15)7-11(12)16-14(17)13-9-18-5-6-19-13/h3-4,7,13H,2,5-6,9H2,1H3.
What are the key properties of 2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile?
2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile has a molecular weight of 257.29 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 65035535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).