2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile

C13H13N3O — CID 104720488

IUPAC2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile
SMILESCC1CCOC1c1nc2c(C#N)cccc2[nH]1
InChIInChI=1S/C13H13N3O/c1-8-5-6-17-12(8)13-15-10-4-2-3-9(7-14)11(10)16-13/h2-4,8,12H,5-6H2,1H3,(H,15,16)
InChIKeyCMDWDYUWJASSNR-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.53
Rot. Bonds1

About 2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile

2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile (PubChem CID 104720488) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile
PubChem CID104720488
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile
SMILESCC1CCOC1c1nc2c(C#N)cccc2[nH]1
InChIInChI=1S/C13H13N3O/c1-8-5-6-17-12(8)13-15-10-4-2-3-9(7-14)11(10)16-13/h2-4,8,12H,5-6H2,1H3,(H,15,16)
InChIKeyCMDWDYUWJASSNR-UHFFFAOYSA-N
XLogP2.53
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole
CID 82008360
2-phenyl-1H-benzimidazole-4-carbonitrile
CID 83412719
5,6-dichloro-2-(3-methyloxolan-2-yl)-1H-imidazo[4,5-b]pyridine
CID 103977579
6-fluoro-2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 103436206
4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile
CID 123952783
2-(6-methyl-2-pyridinyl)-1H-benzimidazole-4-carbonitrile
CID 104720600
2-pyridazin-4-yl-1H-benzimidazole-4-carbonitrile
CID 104720647
2-(2,4,6-trimethylphenyl)-1H-benzimidazole-4-carbonitrile
CID 104720674
2-(4-propylthiadiazol-5-yl)-1H-benzimidazole-4-carbonitrile
CID 136848857
2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile
CID 104720542
2-[3-(dimethylamino)phenyl]-1H-benzimidazole-4-carbonitrile
CID 104720365
2-(ethoxymethyl)-1H-benzimidazole-4-carbonitrile
CID 104720448

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile (CID 104720488) is 2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile is CC1CCOC1c1nc2c(C#N)cccc2[nH]1.
What is the InChIKey of 2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile?
The InChIKey is CMDWDYUWJASSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-8-5-6-17-12(8)13-15-10-4-2-3-9(7-14)11(10)16-13/h2-4,8,12H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile?
2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104720488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).