trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid

C7H9NO2 — CID 89186244

IUPACtrans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C#N
InChIInChI=1S/C7H9NO2/c1-7(2)4(3-8)5(7)6(9)10/h4-5H,1-2H3,(H,9,10)/t4-,5-/m0/s1
InChIKeyAAWCRIBGDUFUKB-WHFBIAKZSA-N
MW139.15 g/mol
LogP0.87
Rot. Bonds1

About trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 89186244) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID89186244
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Nametrans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C#N
InChIInChI=1S/C7H9NO2/c1-7(2)4(3-8)5(7)6(9)10/h4-5H,1-2H3,(H,9,10)/t4-,5-/m0/s1
InChIKeyAAWCRIBGDUFUKB-WHFBIAKZSA-N
XLogP0.87
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid (CID 89186244) is trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C#N.
What is the InChIKey of trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is AAWCRIBGDUFUKB-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H9NO2/c1-7(2)4(3-8)5(7)6(9)10/h4-5H,1-2H3,(H,9,10)/t4-,5-/m0/s1.
What are the key properties of trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 89186244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).