4-[(5-formylimidazol-1-yl)methyl]benzonitrile

C12H9N3O — CID 10632289

IUPAC4-[(5-formylimidazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2C=O)cc1
InChIInChI=1S/C12H9N3O/c13-5-10-1-3-11(4-2-10)7-15-9-14-6-12(15)8-16/h1-4,6,8-9H,7H2
InChIKeyAMUOEEKBBOOOCV-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.62
Rot. Bonds3

About 4-[(5-formylimidazol-1-yl)methyl]benzonitrile

4-[(5-formylimidazol-1-yl)methyl]benzonitrile (PubChem CID 10632289) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-[(5-formylimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-formylimidazol-1-yl)methyl]benzonitrile
PubChem CID10632289
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name4-[(5-formylimidazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2C=O)cc1
InChIInChI=1S/C12H9N3O/c13-5-10-1-3-11(4-2-10)7-15-9-14-6-12(15)8-16/h1-4,6,8-9H,7H2
InChIKeyAMUOEEKBBOOOCV-UHFFFAOYSA-N
XLogP1.62
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-formylimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(5-formylimidazol-1-yl)methyl]benzonitrile (CID 10632289) is 4-[(5-formylimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5-formylimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(5-formylimidazol-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2cncc2C=O)cc1.
What is the InChIKey of 4-[(5-formylimidazol-1-yl)methyl]benzonitrile?
The InChIKey is AMUOEEKBBOOOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c13-5-10-1-3-11(4-2-10)7-15-9-14-6-12(15)8-16/h1-4,6,8-9H,7H2.
What are the key properties of 4-[(5-formylimidazol-1-yl)methyl]benzonitrile?
4-[(5-formylimidazol-1-yl)methyl]benzonitrile has a molecular weight of 211.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-formylimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 10632289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).