2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile

C18H12N6O2 — CID 6927993

IUPAC2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc([C@@H](O)[C@H](O)c3nc4ccc(C#N)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C18H12N6O2/c19-7-9-1-3-11-13(5-9)23-17(21-11)15(25)16(26)18-22-12-4-2-10(8-20)6-14(12)24-18/h1-6,15-16,25-26H,(H,21,23)(H,22,24)/t15-,16-/m0/s1
InChIKeyBWVMXJXKUSMFIK-HOTGVXAUSA-N
MW344.33 g/mol
LogP1.95
Rot. Bonds3

About 2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile

2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 6927993) has the molecular formula C18H12N6O2 and a molecular weight of 344.33 g/mol. Its IUPAC name is 2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID6927993
Molecular FormulaC18H12N6O2
Molecular Weight344.33 g/mol
Exact Mass344.10
IUPAC Name2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc([C@@H](O)[C@H](O)c3nc4ccc(C#N)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C18H12N6O2/c19-7-9-1-3-11-13(5-9)23-17(21-11)15(25)16(26)18-22-12-4-2-10(8-20)6-14(12)24-18/h1-6,15-16,25-26H,(H,21,23)(H,22,24)/t15-,16-/m0/s1
InChIKeyBWVMXJXKUSMFIK-HOTGVXAUSA-N
XLogP1.95
TPSA145.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile with MolForge

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Related Compounds

(1R,2R)-1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 1090298
1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 653921
(1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 765476
(1S,2S)-1,2-bis(6-fluoro-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 6927588
4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile
CID 78145014
2-formyl-3H-benzimidazole-5-carbonitrile
CID 72942417
2-ethyl-3H-benzimidazole-5-carbonitrile
CID 70184762
2-(4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 10489821
2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazole-5-carbonitrile
CID 79660838
2-(6-cyano-1H-benzimidazol-2-yl)acetic acid
CID 22002129
2-quinolin-2-yl-3H-benzimidazole-5-carbonitrile
CID 79004134
2-cyclooctyl-3H-benzimidazole-5-carbonitrile
CID 79004189

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile (CID 6927993) is 2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile is N#Cc1ccc2nc([C@@H](O)[C@H](O)c3nc4ccc(C#N)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is BWVMXJXKUSMFIK-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H12N6O2/c19-7-9-1-3-11-13(5-9)23-17(21-11)15(25)16(26)18-22-12-4-2-10(8-20)6-14(12)24-18/h1-6,15-16,25-26H,(H,21,23)(H,22,24)/t15-,16-/m0/s1.
What are the key properties of 2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile?
2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 344.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 6927993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).