2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile

C12H13N3 — CID 84619630

IUPAC2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile
SMILESCC(C)c1cccc2[nH]c(CC#N)nc12
InChIInChI=1S/C12H13N3/c1-8(2)9-4-3-5-10-12(9)15-11(14-10)6-7-13/h3-5,8H,6H2,1-2H3,(H,14,15)
InChIKeyQYBMLFWLANJNBI-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.75
Rot. Bonds2

About 2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile

2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile (PubChem CID 84619630) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile
PubChem CID84619630
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile
SMILESCC(C)c1cccc2[nH]c(CC#N)nc12
InChIInChI=1S/C12H13N3/c1-8(2)9-4-3-5-10-12(9)15-11(14-10)6-7-13/h3-5,8H,6H2,1-2H3,(H,14,15)
InChIKeyQYBMLFWLANJNBI-UHFFFAOYSA-N
XLogP2.75
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile?
The IUPAC name of 2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile (CID 84619630) is 2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile is CC(C)c1cccc2[nH]c(CC#N)nc12.
What is the InChIKey of 2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile?
The InChIKey is QYBMLFWLANJNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-8(2)9-4-3-5-10-12(9)15-11(14-10)6-7-13/h3-5,8H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile?
2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile has a molecular weight of 199.26 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yl-1H-benzimidazol-2-yl)acetonitrile is sourced from PubChem (CID 84619630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).