trans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid

C5H5NO2 — CID 54069063

IUPACtrans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid
SMILESN#C[C@H]1C[C@H]1C(=O)O
InChIInChI=1S/C5H5NO2/c6-2-3-1-4(3)5(7)8/h3-4H,1H2,(H,7,8)/t3-,4-/m1/s1
InChIKeyMFCBCXRMDAOFOT-QWWZWVQMSA-N
MW111.10 g/mol
LogP0.23
Rot. Bonds1

About trans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid

trans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid (PubChem CID 54069063) has the molecular formula C5H5NO2 and a molecular weight of 111.10 g/mol. Its IUPAC name is trans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid
PubChem CID54069063
Molecular FormulaC5H5NO2
Molecular Weight111.10 g/mol
Exact Mass111.03
IUPAC Nametrans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid
SMILESN#C[C@H]1C[C@H]1C(=O)O
InChIInChI=1S/C5H5NO2/c6-2-3-1-4(3)5(7)8/h3-4H,1H2,(H,7,8)/t3-,4-/m1/s1
InChIKeyMFCBCXRMDAOFOT-QWWZWVQMSA-N
XLogP0.23
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid (CID 54069063) is trans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid is N#C[C@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid?
The InChIKey is MFCBCXRMDAOFOT-QWWZWVQMSA-N. The full InChI is InChI=1S/C5H5NO2/c6-2-3-1-4(3)5(7)8/h3-4H,1H2,(H,7,8)/t3-,4-/m1/s1.
What are the key properties of trans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid has a molecular weight of 111.10 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid is sourced from PubChem (CID 54069063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).