4-[2-(2-formylcyclopropyl)pentyl]benzonitrile

C16H19NO — CID 163430479

IUPAC4-[2-(2-formylcyclopropyl)pentyl]benzonitrile
SMILESCCCC(Cc1ccc(C#N)cc1)C1CC1C=O
InChIInChI=1S/C16H19NO/c1-2-3-14(16-9-15(16)11-18)8-12-4-6-13(10-17)7-5-12/h4-7,11,14-16H,2-3,8-9H2,1H3
InChIKeyAQBHIWLJAIWVRV-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.35
Rot. Bonds6

About 4-[2-(2-formylcyclopropyl)pentyl]benzonitrile

4-[2-(2-formylcyclopropyl)pentyl]benzonitrile (PubChem CID 163430479) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-[2-(2-formylcyclopropyl)pentyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-formylcyclopropyl)pentyl]benzonitrile
PubChem CID163430479
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name4-[2-(2-formylcyclopropyl)pentyl]benzonitrile
SMILESCCCC(Cc1ccc(C#N)cc1)C1CC1C=O
InChIInChI=1S/C16H19NO/c1-2-3-14(16-9-15(16)11-18)8-12-4-6-13(10-17)7-5-12/h4-7,11,14-16H,2-3,8-9H2,1H3
InChIKeyAQBHIWLJAIWVRV-UHFFFAOYSA-N
XLogP3.35
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(2-formylcyclopropyl)pentyl]benzonitrile?
The IUPAC name of 4-[2-(2-formylcyclopropyl)pentyl]benzonitrile (CID 163430479) is 4-[2-(2-formylcyclopropyl)pentyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-formylcyclopropyl)pentyl]benzonitrile?
The canonical SMILES for 4-[2-(2-formylcyclopropyl)pentyl]benzonitrile is CCCC(Cc1ccc(C#N)cc1)C1CC1C=O.
What is the InChIKey of 4-[2-(2-formylcyclopropyl)pentyl]benzonitrile?
The InChIKey is AQBHIWLJAIWVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-2-3-14(16-9-15(16)11-18)8-12-4-6-13(10-17)7-5-12/h4-7,11,14-16H,2-3,8-9H2,1H3.
What are the key properties of 4-[2-(2-formylcyclopropyl)pentyl]benzonitrile?
4-[2-(2-formylcyclopropyl)pentyl]benzonitrile has a molecular weight of 241.33 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-formylcyclopropyl)pentyl]benzonitrile is sourced from PubChem (CID 163430479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).