2-formyl-3H-benzimidazole-5-carbonitrile

C9H5N3O — CID 72942417

IUPAC2-formyl-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(C=O)[nH]c2c1
InChIInChI=1S/C9H5N3O/c10-4-6-1-2-7-8(3-6)12-9(5-13)11-7/h1-3,5H,(H,11,12)
InChIKeyRVEQCSIDKNJQLM-UHFFFAOYSA-N
MW171.16 g/mol
LogP1.25
Rot. Bonds1

About 2-formyl-3H-benzimidazole-5-carbonitrile

2-formyl-3H-benzimidazole-5-carbonitrile (PubChem CID 72942417) has the molecular formula C9H5N3O and a molecular weight of 171.16 g/mol. Its IUPAC name is 2-formyl-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-formyl-3H-benzimidazole-5-carbonitrile
PubChem CID72942417
Molecular FormulaC9H5N3O
Molecular Weight171.16 g/mol
Exact Mass171.04
IUPAC Name2-formyl-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(C=O)[nH]c2c1
InChIInChI=1S/C9H5N3O/c10-4-6-1-2-7-8(3-6)12-9(5-13)11-7/h1-3,5H,(H,11,12)
InChIKeyRVEQCSIDKNJQLM-UHFFFAOYSA-N
XLogP1.25
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-formyl-3H-benzimidazole-5-carbonitrile (CID 72942417) is 2-formyl-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-formyl-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-formyl-3H-benzimidazole-5-carbonitrile is N#Cc1ccc2nc(C=O)[nH]c2c1.
What is the InChIKey of 2-formyl-3H-benzimidazole-5-carbonitrile?
The InChIKey is RVEQCSIDKNJQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O/c10-4-6-1-2-7-8(3-6)12-9(5-13)11-7/h1-3,5H,(H,11,12).
What are the key properties of 2-formyl-3H-benzimidazole-5-carbonitrile?
2-formyl-3H-benzimidazole-5-carbonitrile has a molecular weight of 171.16 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 72942417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).