2-cyano-2-cyclopropylacetic acid

C6H7NO2 — CID 18475310

IUPAC2-cyano-2-cyclopropylacetic acid
SMILESN#CC(C(=O)O)C1CC1
InChIInChI=1S/C6H7NO2/c7-3-5(6(8)9)4-1-2-4/h4-5H,1-2H2,(H,8,9)
InChIKeyKWQUZOFZLMKCNC-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.62
Rot. Bonds2

About 2-cyano-2-cyclopropylacetic acid

2-cyano-2-cyclopropylacetic acid (PubChem CID 18475310) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 2-cyano-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-cyano-2-cyclopropylacetic acid
PubChem CID18475310
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name2-cyano-2-cyclopropylacetic acid
SMILESN#CC(C(=O)O)C1CC1
InChIInChI=1S/C6H7NO2/c7-3-5(6(8)9)4-1-2-4/h4-5H,1-2H2,(H,8,9)
InChIKeyKWQUZOFZLMKCNC-UHFFFAOYSA-N
XLogP0.62
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-cyclopropylacetic acid?
The IUPAC name of 2-cyano-2-cyclopropylacetic acid (CID 18475310) is 2-cyano-2-cyclopropylacetic acid.
What is the SMILES notation for 2-cyano-2-cyclopropylacetic acid?
The canonical SMILES for 2-cyano-2-cyclopropylacetic acid is N#CC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyano-2-cyclopropylacetic acid?
The InChIKey is KWQUZOFZLMKCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c7-3-5(6(8)9)4-1-2-4/h4-5H,1-2H2,(H,8,9).
What are the key properties of 2-cyano-2-cyclopropylacetic acid?
2-cyano-2-cyclopropylacetic acid has a molecular weight of 125.13 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-cyclopropylacetic acid is sourced from PubChem (CID 18475310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).