(2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile

C20H20N4 — CID 153430508

IUPAC(2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
SMILES[C-]#[N+]c1ccc(C#N)c2c1N(c1c(C)cc(C)cc1C)[C@@H](C)N2C
InChIInChI=1S/C20H20N4/c1-12-9-13(2)18(14(3)10-12)24-15(4)23(6)19-16(11-21)7-8-17(22-5)20(19)24/h7-10,15H,1-4,6H3/t15-/m0/s1
InChIKeyVNFRXCSZMJWLCS-HNNXBMFYSA-N
MW316.41 g/mol
LogP4.97
Rot. Bonds1

About (2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile

(2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile (PubChem CID 153430508) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is (2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name(2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
PubChem CID153430508
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name(2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
SMILES[C-]#[N+]c1ccc(C#N)c2c1N(c1c(C)cc(C)cc1C)[C@@H](C)N2C
InChIInChI=1S/C20H20N4/c1-12-9-13(2)18(14(3)10-12)24-15(4)23(6)19-16(11-21)7-8-17(22-5)20(19)24/h7-10,15H,1-4,6H3/t15-/m0/s1
InChIKeyVNFRXCSZMJWLCS-HNNXBMFYSA-N
XLogP4.97
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.97
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)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
CID 122428932
(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole
CID 153430425
(2S)-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazole-4,5-dicarbonitrile
CID 122433485
(2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile
CID 153430518
(2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile
CID 153430545
(2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile
CID 122433208
(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)-1,2-dimethyl-3-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4,7-dicarbonitrile
CID 122433355
(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole
CID 153430363
(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)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile
CID 153430309
(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile
CID 122433271

Frequently Asked Questions

What is the IUPAC name of (2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile?
The IUPAC name of (2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile (CID 153430508) is (2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile.
What is the SMILES notation for (2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile?
The canonical SMILES for (2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile is [C-]#[N+]c1ccc(C#N)c2c1N(c1c(C)cc(C)cc1C)[C@@H](C)N2C.
What is the InChIKey of (2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile?
The InChIKey is VNFRXCSZMJWLCS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N4/c1-12-9-13(2)18(14(3)10-12)24-15(4)23(6)19-16(11-21)7-8-17(22-5)20(19)24/h7-10,15H,1-4,6H3/t15-/m0/s1.
What are the key properties of (2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile?
(2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile has a molecular weight of 316.41 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 153430508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).