2-cyano-2-cyclobutylacetic acid

C7H9NO2 — CID 127019859

IUPAC2-cyano-2-cyclobutylacetic acid
SMILESN#CC(C(=O)O)C1CCC1
InChIInChI=1S/C7H9NO2/c8-4-6(7(9)10)5-2-1-3-5/h5-6H,1-3H2,(H,9,10)
InChIKeyZYLAKDDSWCZSQE-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.01
Rot. Bonds2

About 2-cyano-2-cyclobutylacetic acid

2-cyano-2-cyclobutylacetic acid (PubChem CID 127019859) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-cyano-2-cyclobutylacetic acid.

Molecular Properties

Compound Name2-cyano-2-cyclobutylacetic acid
PubChem CID127019859
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2-cyano-2-cyclobutylacetic acid
SMILESN#CC(C(=O)O)C1CCC1
InChIInChI=1S/C7H9NO2/c8-4-6(7(9)10)5-2-1-3-5/h5-6H,1-3H2,(H,9,10)
InChIKeyZYLAKDDSWCZSQE-UHFFFAOYSA-N
XLogP1.01
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-cyclobutylacetic acid?
The IUPAC name of 2-cyano-2-cyclobutylacetic acid (CID 127019859) is 2-cyano-2-cyclobutylacetic acid.
What is the SMILES notation for 2-cyano-2-cyclobutylacetic acid?
The canonical SMILES for 2-cyano-2-cyclobutylacetic acid is N#CC(C(=O)O)C1CCC1.
What is the InChIKey of 2-cyano-2-cyclobutylacetic acid?
The InChIKey is ZYLAKDDSWCZSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c8-4-6(7(9)10)5-2-1-3-5/h5-6H,1-3H2,(H,9,10).
What are the key properties of 2-cyano-2-cyclobutylacetic acid?
2-cyano-2-cyclobutylacetic acid has a molecular weight of 139.15 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-cyclobutylacetic acid is sourced from PubChem (CID 127019859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).