1H-benzimidazole-5,6-dicarbonitrile

C9H4N4 — CID 15406304

IUPAC1H-benzimidazole-5,6-dicarbonitrile
SMILESN#Cc1cc2nc[nH]c2cc1C#N
InChIInChI=1S/C9H4N4/c10-3-6-1-8-9(13-5-12-8)2-7(6)4-11/h1-2,5H,(H,12,13)
InChIKeySSHZLNHGCHDFMP-UHFFFAOYSA-N
MW168.16 g/mol
LogP1.31
Rot. Bonds

About 1H-benzimidazole-5,6-dicarbonitrile

1H-benzimidazole-5,6-dicarbonitrile (PubChem CID 15406304) has the molecular formula C9H4N4 and a molecular weight of 168.16 g/mol. Its IUPAC name is 1H-benzimidazole-5,6-dicarbonitrile.

Molecular Properties

Compound Name1H-benzimidazole-5,6-dicarbonitrile
PubChem CID15406304
Molecular FormulaC9H4N4
Molecular Weight168.16 g/mol
Exact Mass168.04
IUPAC Name1H-benzimidazole-5,6-dicarbonitrile
SMILESN#Cc1cc2nc[nH]c2cc1C#N
InChIInChI=1S/C9H4N4/c10-3-6-1-8-9(13-5-12-8)2-7(6)4-11/h1-2,5H,(H,12,13)
InChIKeySSHZLNHGCHDFMP-UHFFFAOYSA-N
XLogP1.31
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole-5,6-dicarbonitrile?
The IUPAC name of 1H-benzimidazole-5,6-dicarbonitrile (CID 15406304) is 1H-benzimidazole-5,6-dicarbonitrile.
What is the SMILES notation for 1H-benzimidazole-5,6-dicarbonitrile?
The canonical SMILES for 1H-benzimidazole-5,6-dicarbonitrile is N#Cc1cc2nc[nH]c2cc1C#N.
What is the InChIKey of 1H-benzimidazole-5,6-dicarbonitrile?
The InChIKey is SSHZLNHGCHDFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N4/c10-3-6-1-8-9(13-5-12-8)2-7(6)4-11/h1-2,5H,(H,12,13).
What are the key properties of 1H-benzimidazole-5,6-dicarbonitrile?
1H-benzimidazole-5,6-dicarbonitrile has a molecular weight of 168.16 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole-5,6-dicarbonitrile is sourced from PubChem (CID 15406304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).