2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile

C13H12N4 — CID 4021055

IUPAC2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile
SMILESN#CC(=C1CCCN1)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H12N4/c14-8-9(10-6-3-7-15-10)13-16-11-4-1-2-5-12(11)17-13/h1-2,4-5,15H,3,6-7H2,(H,16,17)
InChIKeyPSTVQEZCNPDKKM-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.18
Rot. Bonds1

About 2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile

2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile (PubChem CID 4021055) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile
PubChem CID4021055
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile
SMILESN#CC(=C1CCCN1)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H12N4/c14-8-9(10-6-3-7-15-10)13-16-11-4-1-2-5-12(11)17-13/h1-2,4-5,15H,3,6-7H2,(H,16,17)
InChIKeyPSTVQEZCNPDKKM-UHFFFAOYSA-N
XLogP2.18
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile (CID 4021055) is 2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile is N#CC(=C1CCCN1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile?
The InChIKey is PSTVQEZCNPDKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c14-8-9(10-6-3-7-15-10)13-16-11-4-1-2-5-12(11)17-13/h1-2,4-5,15H,3,6-7H2,(H,16,17).
What are the key properties of 2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile?
2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile has a molecular weight of 224.27 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile is sourced from PubChem (CID 4021055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).