[3-(4-cyanophenyl)cyclobutyl] formate

C12H11NO2 — CID 57281961

IUPAC[3-(4-cyanophenyl)cyclobutyl] formate
SMILESN#Cc1ccc(C2CC(OC=O)C2)cc1
InChIInChI=1S/C12H11NO2/c13-7-9-1-3-10(4-2-9)11-5-12(6-11)15-8-14/h1-4,8,11-12H,5-6H2
InChIKeyDKCLTYXGPZEBNP-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.98
Rot. Bonds3

About [3-(4-cyanophenyl)cyclobutyl] formate

[3-(4-cyanophenyl)cyclobutyl] formate (PubChem CID 57281961) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is [3-(4-cyanophenyl)cyclobutyl] formate.

Molecular Properties

Compound Name[3-(4-cyanophenyl)cyclobutyl] formate
PubChem CID57281961
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name[3-(4-cyanophenyl)cyclobutyl] formate
SMILESN#Cc1ccc(C2CC(OC=O)C2)cc1
InChIInChI=1S/C12H11NO2/c13-7-9-1-3-10(4-2-9)11-5-12(6-11)15-8-14/h1-4,8,11-12H,5-6H2
InChIKeyDKCLTYXGPZEBNP-UHFFFAOYSA-N
XLogP1.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-cyanophenyl)cyclobutyl] formate?
The IUPAC name of [3-(4-cyanophenyl)cyclobutyl] formate (CID 57281961) is [3-(4-cyanophenyl)cyclobutyl] formate.
What is the SMILES notation for [3-(4-cyanophenyl)cyclobutyl] formate?
The canonical SMILES for [3-(4-cyanophenyl)cyclobutyl] formate is N#Cc1ccc(C2CC(OC=O)C2)cc1.
What is the InChIKey of [3-(4-cyanophenyl)cyclobutyl] formate?
The InChIKey is DKCLTYXGPZEBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c13-7-9-1-3-10(4-2-9)11-5-12(6-11)15-8-14/h1-4,8,11-12H,5-6H2.
What are the key properties of [3-(4-cyanophenyl)cyclobutyl] formate?
[3-(4-cyanophenyl)cyclobutyl] formate has a molecular weight of 201.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyanophenyl)cyclobutyl] formate is sourced from PubChem (CID 57281961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).