N-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide

C13H13ClN2O — CID 166222343

IUPACN-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide
SMILESN#CCC(=O)NC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H13ClN2O/c14-11-3-1-9(2-4-11)10-7-12(8-10)16-13(17)5-6-15/h1-4,10,12H,5,7-8H2,(H,16,17)
InChIKeyQJRCAERCWOMWHT-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.62
Rot. Bonds3

About N-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide

N-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide (PubChem CID 166222343) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide
PubChem CID166222343
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC NameN-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide
SMILESN#CCC(=O)NC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H13ClN2O/c14-11-3-1-9(2-4-11)10-7-12(8-10)16-13(17)5-6-15/h1-4,10,12H,5,7-8H2,(H,16,17)
InChIKeyQJRCAERCWOMWHT-UHFFFAOYSA-N
XLogP2.62
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide?
The IUPAC name of N-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide (CID 166222343) is N-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide?
The canonical SMILES for N-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide is N#CCC(=O)NC1CC(c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide?
The InChIKey is QJRCAERCWOMWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-11-3-1-9(2-4-11)10-7-12(8-10)16-13(17)5-6-15/h1-4,10,12H,5,7-8H2,(H,16,17).
What are the key properties of N-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide?
N-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide has a molecular weight of 248.71 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide is sourced from PubChem (CID 166222343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).