1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid

C9H13NO2 — CID 15431013

IUPAC1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C)(C)C1(C#N)C(=O)O
InChIInChI=1S/C9H13NO2/c1-7(2)8(3,4)9(7,5-10)6(11)12/h1-4H3,(H,11,12)
InChIKeyXXXYKCRJAJDEHT-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.65
Rot. Bonds1

About 1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid

1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid (PubChem CID 15431013) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid
PubChem CID15431013
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C)(C)C1(C#N)C(=O)O
InChIInChI=1S/C9H13NO2/c1-7(2)8(3,4)9(7,5-10)6(11)12/h1-4H3,(H,11,12)
InChIKeyXXXYKCRJAJDEHT-UHFFFAOYSA-N
XLogP1.65
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid (CID 15431013) is 1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid is CC1(C)C(C)(C)C1(C#N)C(=O)O.
What is the InChIKey of 1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid?
The InChIKey is XXXYKCRJAJDEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(2)8(3,4)9(7,5-10)6(11)12/h1-4H3,(H,11,12).
What are the key properties of 1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid?
1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 15431013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).