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

C19H18N4 — CID 122433208

IUPAC(2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile
SMILESCc1cccc(C)c1N1c2cc(C#N)c(C#N)cc2N(C)[C@@H]1C
InChIInChI=1S/C19H18N4/c1-12-6-5-7-13(2)19(12)23-14(3)22(4)17-8-15(10-20)16(11-21)9-18(17)23/h5-9,14H,1-4H3/t14-/m0/s1
InChIKeySVRXOXACEVTNNM-AWEZNQCLSA-N
MW302.38 g/mol
LogP3.98
Rot. Bonds1

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

(2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile (PubChem CID 122433208) has the molecular formula C19H18N4 and a molecular weight of 302.38 g/mol. Its IUPAC name is (2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile.

Molecular Properties

Compound Name(2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile
PubChem CID122433208
Molecular FormulaC19H18N4
Molecular Weight302.38 g/mol
Exact Mass302.15
IUPAC Name(2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile
SMILESCc1cccc(C)c1N1c2cc(C#N)c(C#N)cc2N(C)[C@@H]1C
InChIInChI=1S/C19H18N4/c1-12-6-5-7-13(2)19(12)23-14(3)22(4)17-8-15(10-20)16(11-21)9-18(17)23/h5-9,14H,1-4H3/t14-/m0/s1
InChIKeySVRXOXACEVTNNM-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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile?
The IUPAC name of (2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile (CID 122433208) is (2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile.
What is the SMILES notation for (2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile?
The canonical SMILES for (2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile is Cc1cccc(C)c1N1c2cc(C#N)c(C#N)cc2N(C)[C@@H]1C.
What is the InChIKey of (2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile?
The InChIKey is SVRXOXACEVTNNM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N4/c1-12-6-5-7-13(2)19(12)23-14(3)22(4)17-8-15(10-20)16(11-21)9-18(17)23/h5-9,14H,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile?
(2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-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-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile is sourced from PubChem (CID 122433208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).