2-(2-cyclopropyl-2-oxoethoxy)benzonitrile

C12H11NO2 — CID 549530

IUPAC2-(2-cyclopropyl-2-oxoethoxy)benzonitrile
SMILESN#Cc1ccccc1OCC(=O)C1CC1
InChIInChI=1S/C12H11NO2/c13-7-10-3-1-2-4-12(10)15-8-11(14)9-5-6-9/h1-4,9H,5-6,8H2
InChIKeyQDKYOSXDWZEWAV-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.92
Rot. Bonds4

About 2-(2-cyclopropyl-2-oxoethoxy)benzonitrile

2-(2-cyclopropyl-2-oxoethoxy)benzonitrile (PubChem CID 549530) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is 2-(2-cyclopropyl-2-oxoethoxy)benzonitrile.

Molecular Properties

Compound Name2-(2-cyclopropyl-2-oxoethoxy)benzonitrile
PubChem CID549530
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name2-(2-cyclopropyl-2-oxoethoxy)benzonitrile
SMILESN#Cc1ccccc1OCC(=O)C1CC1
InChIInChI=1S/C12H11NO2/c13-7-10-3-1-2-4-12(10)15-8-11(14)9-5-6-9/h1-4,9H,5-6,8H2
InChIKeyQDKYOSXDWZEWAV-UHFFFAOYSA-N
XLogP1.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-2-oxoethoxy)benzonitrile?
The IUPAC name of 2-(2-cyclopropyl-2-oxoethoxy)benzonitrile (CID 549530) is 2-(2-cyclopropyl-2-oxoethoxy)benzonitrile.
What is the SMILES notation for 2-(2-cyclopropyl-2-oxoethoxy)benzonitrile?
The canonical SMILES for 2-(2-cyclopropyl-2-oxoethoxy)benzonitrile is N#Cc1ccccc1OCC(=O)C1CC1.
What is the InChIKey of 2-(2-cyclopropyl-2-oxoethoxy)benzonitrile?
The InChIKey is QDKYOSXDWZEWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c13-7-10-3-1-2-4-12(10)15-8-11(14)9-5-6-9/h1-4,9H,5-6,8H2.
What are the key properties of 2-(2-cyclopropyl-2-oxoethoxy)benzonitrile?
2-(2-cyclopropyl-2-oxoethoxy)benzonitrile has a molecular weight of 201.23 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-2-oxoethoxy)benzonitrile is sourced from PubChem (CID 549530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).