(2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile

C18H19N3 — CID 122433488

IUPAC(2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile
SMILESCc1cccc(C)c1N1c2cc(C#N)ccc2N(C)[C@@H]1C
InChIInChI=1S/C18H19N3/c1-12-6-5-7-13(2)18(12)21-14(3)20(4)16-9-8-15(11-19)10-17(16)21/h5-10,14H,1-4H3/t14-/m0/s1
InChIKeyCMIMEXQKMKPDAM-AWEZNQCLSA-N
MW277.37 g/mol
LogP4.11
Rot. Bonds1

About (2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile

(2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile (PubChem CID 122433488) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is (2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name(2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile
PubChem CID122433488
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name(2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile
SMILESCc1cccc(C)c1N1c2cc(C#N)ccc2N(C)[C@@H]1C
InChIInChI=1S/C18H19N3/c1-12-6-5-7-13(2)18(12)21-14(3)20(4)16-9-8-15(11-19)10-17(16)21/h5-10,14H,1-4H3/t14-/m0/s1
InChIKeyCMIMEXQKMKPDAM-AWEZNQCLSA-N
XLogP4.11
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile?
The IUPAC name of (2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile (CID 122433488) is (2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile.
What is the SMILES notation for (2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile?
The canonical SMILES for (2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile is Cc1cccc(C)c1N1c2cc(C#N)ccc2N(C)[C@@H]1C.
What is the InChIKey of (2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile?
The InChIKey is CMIMEXQKMKPDAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N3/c1-12-6-5-7-13(2)18(12)21-14(3)20(4)16-9-8-15(11-19)10-17(16)21/h5-10,14H,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile?
(2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile has a molecular weight of 277.37 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 122433488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).