2-(1H-benzimidazol-2-yl)acetonitrile

C18H14N6 — CID 53446454

IUPAC2-(1H-benzimidazol-2-yl)acetonitrile
SMILESN#CCc1nc2ccccc2[nH]1.N#CCc1nc2ccccc2[nH]1
InChIInChI=1S/2C9H7N3/c2*10-6-5-9-11-7-3-1-2-4-8(7)12-9/h2*1-4H,5H2,(H,11,12)
InChIKeyIEMOIKUVCRARQS-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.26
Rot. Bonds2

About 2-(1H-benzimidazol-2-yl)acetonitrile

2-(1H-benzimidazol-2-yl)acetonitrile (PubChem CID 53446454) has the molecular formula C18H14N6 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)acetonitrile
PubChem CID53446454
Molecular FormulaC18H14N6
Molecular Weight314.35 g/mol
Exact Mass314.13
IUPAC Name2-(1H-benzimidazol-2-yl)acetonitrile
SMILESN#CCc1nc2ccccc2[nH]1.N#CCc1nc2ccccc2[nH]1
InChIInChI=1S/2C9H7N3/c2*10-6-5-9-11-7-3-1-2-4-8(7)12-9/h2*1-4H,5H2,(H,11,12)
InChIKeyIEMOIKUVCRARQS-UHFFFAOYSA-N
XLogP3.26
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-benzimidazol-2-yl)butanenitrile
CID 12683083
1H-benzimidazol-2-ylmethanamine;hydrate
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CID 58296357
CID 58296357
3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide
CID 174781371
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
CID 87640795
CID 87640795
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
1-(1H-benzimidazol-2-yl)-N-methylmethanamine;dihydrochloride
CID 13169407
1H-benzimidazole-2-carbonitrile
CID 843858
CID 161271779
CID 161271779
2-amino-5-(1H-benzimidazol-2-yl)pentanenitrile
CID 150592787
2-(4-ethyl-1H-benzimidazol-2-yl)acetonitrile
CID 84618582

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)acetonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)acetonitrile (CID 53446454) is 2-(1H-benzimidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)acetonitrile is N#CCc1nc2ccccc2[nH]1.N#CCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)acetonitrile?
The InChIKey is IEMOIKUVCRARQS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N3/c2*10-6-5-9-11-7-3-1-2-4-8(7)12-9/h2*1-4H,5H2,(H,11,12).
What are the key properties of 2-(1H-benzimidazol-2-yl)acetonitrile?
2-(1H-benzimidazol-2-yl)acetonitrile has a molecular weight of 314.35 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)acetonitrile is sourced from PubChem (CID 53446454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).