(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile

C18H16N4 — CID 122433271

IUPAC(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile
SMILESCc1ccccc1N1c2c(ccc(C#N)c2C#N)N(C)[C@@H]1C
InChIInChI=1S/C18H16N4/c1-12-6-4-5-7-16(12)22-13(2)21(3)17-9-8-14(10-19)15(11-20)18(17)22/h4-9,13H,1-3H3/t13-/m0/s1
InChIKeyBOHZBVUKWPOTND-ZDUSSCGKSA-N
MW288.35 g/mol
LogP3.67
Rot. Bonds1

About (2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile

(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile (PubChem CID 122433271) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile
PubChem CID122433271
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile
SMILESCc1ccccc1N1c2c(ccc(C#N)c2C#N)N(C)[C@@H]1C
InChIInChI=1S/C18H16N4/c1-12-6-4-5-7-16(12)22-13(2)21(3)17-9-8-14(10-19)15(11-20)18(17)22/h4-9,13H,1-3H3/t13-/m0/s1
InChIKeyBOHZBVUKWPOTND-ZDUSSCGKSA-N
XLogP3.67
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile?
The IUPAC name of (2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile (CID 122433271) is (2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile.
What is the SMILES notation for (2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile?
The canonical SMILES for (2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile is Cc1ccccc1N1c2c(ccc(C#N)c2C#N)N(C)[C@@H]1C.
What is the InChIKey of (2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile?
The InChIKey is BOHZBVUKWPOTND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16N4/c1-12-6-4-5-7-16(12)22-13(2)21(3)17-9-8-14(10-19)15(11-20)18(17)22/h4-9,13H,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile?
(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 122433271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).