(2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile

C19H18N4 — CID 122433579

IUPAC(2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile
SMILESCc1cccc(N2c3cc(C#N)cc(C#N)c3N(C)[C@@H]2C)c1C
InChIInChI=1S/C19H18N4/c1-12-6-5-7-17(13(12)2)23-14(3)22(4)19-16(11-21)8-15(10-20)9-18(19)23/h5-9,14H,1-4H3/t14-/m0/s1
InChIKeyPBOWWUDMASLSDM-AWEZNQCLSA-N
MW302.38 g/mol
LogP3.98
Rot. Bonds1

About (2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile

(2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile (PubChem CID 122433579) has the molecular formula C19H18N4 and a molecular weight of 302.38 g/mol. Its IUPAC name is (2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile.

Molecular Properties

Compound Name(2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile
PubChem CID122433579
Molecular FormulaC19H18N4
Molecular Weight302.38 g/mol
Exact Mass302.15
IUPAC Name(2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile
SMILESCc1cccc(N2c3cc(C#N)cc(C#N)c3N(C)[C@@H]2C)c1C
InChIInChI=1S/C19H18N4/c1-12-6-5-7-17(13(12)2)23-14(3)22(4)19-16(11-21)8-15(10-20)9-18(19)23/h5-9,14H,1-4H3/t14-/m0/s1
InChIKeyPBOWWUDMASLSDM-AWEZNQCLSA-N
XLogP3.98
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

GNF-Pf-4385
CID 759333
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3-[3-(1-ethylpropyl)-2-thioxo-2,3-dihydro-1H-benzimidazol-5-yl]-5-fluorobenzonitrile
CID 44436614
4-[2-Oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
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4-(3-Ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
CID 70691512
4-(2-Oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
CID 70693604
4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N,N-diethylaniline
CID 680312
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CID 392510
2-(1-ethyl-3-phenethyl-2H-benzimidazol-2-yl)acetonitrile
CID 510039
1,3-dibenzyl-4,6-dimethyl-1,3-dihydro-2H-benzimidazol-2-one
CID 673459
4-[3-(Cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 70689403
2-[[3-[1-(2,6-Dimethylphenyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile
CID 177654985

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile?
The IUPAC name of (2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile (CID 122433579) is (2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile.
What is the SMILES notation for (2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile?
The canonical SMILES for (2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile is Cc1cccc(N2c3cc(C#N)cc(C#N)c3N(C)[C@@H]2C)c1C.
What is the InChIKey of (2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile?
The InChIKey is PBOWWUDMASLSDM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N4/c1-12-6-5-7-17(13(12)2)23-14(3)22(4)19-16(11-21)8-15(10-20)9-18(19)23/h5-9,14H,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile?
(2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-4,6-dicarbonitrile is sourced from PubChem (CID 122433579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).