(2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile

C21H22N4 — CID 153430518

IUPAC(2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1C#N)N(C)[C@H](C)N2c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C21H22N4/c1-12-10-13(2)15(4)20(14(12)3)25-16(5)24(7)21-17(11-22)18(23-6)8-9-19(21)25/h8-10,16H,1-5,7H3/t16-/m0/s1
InChIKeyLMFCFCVTXMZTDM-INIZCTEOSA-N
MW330.44 g/mol
LogP5.28
Rot. Bonds1

About (2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile

(2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile (PubChem CID 153430518) has the molecular formula C21H22N4 and a molecular weight of 330.44 g/mol. Its IUPAC name is (2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name(2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile
PubChem CID153430518
Molecular FormulaC21H22N4
Molecular Weight330.44 g/mol
Exact Mass330.18
IUPAC Name(2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1C#N)N(C)[C@H](C)N2c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C21H22N4/c1-12-10-13(2)15(4)20(14(12)3)25-16(5)24(7)21-17(11-22)18(23-6)8-9-19(21)25/h8-10,16H,1-5,7H3/t16-/m0/s1
InChIKeyLMFCFCVTXMZTDM-INIZCTEOSA-N
XLogP5.28
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile
CID 153430545
(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole
CID 153430363
(2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
CID 153430508
(2S)-4-isocyano-1,2-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)-2H-benzimidazole;(2S)-4-isocyano-1,2-dimethyl-3-(2,3,4,5-tetramethylphenyl)-2H-benzimidazole;(2S)-4-isocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4-isocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4-isocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole
CID 160921378
(2S)-4,5-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-3-(2,4-dimethylphenyl)-4,5-diisocyano-1,2-dimethyl-2H-benzimidazole;(2S)-3-(2,5-dimethylphenyl)-4,5-diisocyano-1,2-dimethyl-2H-benzimidazole;(2S)-6-isocyano-2,3-dimethyl-1-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile;(2S)-6-isocyano-2,3-dimethyl-1-(2,3,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
CID 158425627
(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole
CID 153430425
(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile
CID 122433271
(2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
CID 122428932
(2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile
CID 122433488
(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,3,4,5-tetramethylphenyl)-2H-benzimidazole;(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,3,5-trimethylphenyl)-2H-benzimidazole;(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole;(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,5-trimethylphenyl)-2H-benzimidazole;(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole
CID 160792825
(2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile
CID 122433208
(2S)-1,2-dimethyl-3-(2,3,4,5-tetramethylphenyl)-2H-imidazole-4,5-dicarbonitrile
CID 122433384

Frequently Asked Questions

What is the IUPAC name of (2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile?
The IUPAC name of (2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile (CID 153430518) is (2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile.
What is the SMILES notation for (2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile?
The canonical SMILES for (2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile is [C-]#[N+]c1ccc2c(c1C#N)N(C)[C@H](C)N2c1c(C)c(C)cc(C)c1C.
What is the InChIKey of (2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile?
The InChIKey is LMFCFCVTXMZTDM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4/c1-12-10-13(2)15(4)20(14(12)3)25-16(5)24(7)21-17(11-22)18(23-6)8-9-19(21)25/h8-10,16H,1-5,7H3/t16-/m0/s1.
What are the key properties of (2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile?
(2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile has a molecular weight of 330.44 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 153430518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).