2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile

C17H14ClN3O — CID 122656686

IUPAC2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H14ClN3O/c1-17(2,9-19)11-4-3-5-12(18)15(11)10-6-7-13-14(8-10)21-16(22)20-13/h3-8H,1-2H3,(H2,20,21,22)
InChIKeyREXAIHPUMHWTOH-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.98
Rot. Bonds2

About 2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile

2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile (PubChem CID 122656686) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile
PubChem CID122656686
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H14ClN3O/c1-17(2,9-19)11-4-3-5-12(18)15(11)10-6-7-13-14(8-10)21-16(22)20-13/h3-8H,1-2H3,(H2,20,21,22)
InChIKeyREXAIHPUMHWTOH-UHFFFAOYSA-N
XLogP3.98
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile (CID 122656686) is 2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile?
The InChIKey is REXAIHPUMHWTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c1-17(2,9-19)11-4-3-5-12(18)15(11)10-6-7-13-14(8-10)21-16(22)20-13/h3-8H,1-2H3,(H2,20,21,22).
What are the key properties of 2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile?
2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile has a molecular weight of 311.77 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 122656686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).