2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile

C17H10N4O — CID 57201914

IUPAC2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile
SMILESN#CC(=C1NC(=O)c2ccccc21)n1cnc2ccccc21
InChIInChI=1S/C17H10N4O/c18-9-15(21-10-19-13-7-3-4-8-14(13)21)16-11-5-1-2-6-12(11)17(22)20-16/h1-8,10H,(H,20,22)
InChIKeyDOHUSFOVQWBCBN-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.63
Rot. Bonds1

About 2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile

2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile (PubChem CID 57201914) has the molecular formula C17H10N4O and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile
PubChem CID57201914
Molecular FormulaC17H10N4O
Molecular Weight286.29 g/mol
Exact Mass286.09
IUPAC Name2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile
SMILESN#CC(=C1NC(=O)c2ccccc21)n1cnc2ccccc21
InChIInChI=1S/C17H10N4O/c18-9-15(21-10-19-13-7-3-4-8-14(13)21)16-11-5-1-2-6-12(11)17(22)20-16/h1-8,10H,(H,20,22)
InChIKeyDOHUSFOVQWBCBN-UHFFFAOYSA-N
XLogP2.63
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile?
The IUPAC name of 2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile (CID 57201914) is 2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile.
What is the SMILES notation for 2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile?
The canonical SMILES for 2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile is N#CC(=C1NC(=O)c2ccccc21)n1cnc2ccccc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile?
The InChIKey is DOHUSFOVQWBCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O/c18-9-15(21-10-19-13-7-3-4-8-14(13)21)16-11-5-1-2-6-12(11)17(22)20-16/h1-8,10H,(H,20,22).
What are the key properties of 2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile?
2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile has a molecular weight of 286.29 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile is sourced from PubChem (CID 57201914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).