1-cyanocyclopropane-1-carboxylic acid

C5H5NO2 — CID 2733259

IUPAC1-cyanocyclopropane-1-carboxylic acid
SMILESN#CC1(C(=O)O)CC1
InChIInChI=1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8)
InChIKeyKSJJMSKNZVXAND-UHFFFAOYSA-N
MW111.10 g/mol
LogP0.37
Rot. Bonds1

About 1-cyanocyclopropane-1-carboxylic acid

1-cyanocyclopropane-1-carboxylic acid (PubChem CID 2733259) has the molecular formula C5H5NO2 and a molecular weight of 111.10 g/mol. Its IUPAC name is 1-cyanocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-cyanocyclopropane-1-carboxylic acid
PubChem CID2733259
Molecular FormulaC5H5NO2
Molecular Weight111.10 g/mol
Exact Mass111.03
IUPAC Name1-cyanocyclopropane-1-carboxylic acid
SMILESN#CC1(C(=O)O)CC1
InChIInChI=1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8)
InChIKeyKSJJMSKNZVXAND-UHFFFAOYSA-N
XLogP0.37
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 ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyanocyclopropane-1-carboxylic acid?
The IUPAC name of 1-cyanocyclopropane-1-carboxylic acid (CID 2733259) is 1-cyanocyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-cyanocyclopropane-1-carboxylic acid?
The canonical SMILES for 1-cyanocyclopropane-1-carboxylic acid is N#CC1(C(=O)O)CC1.
What is the InChIKey of 1-cyanocyclopropane-1-carboxylic acid?
The InChIKey is KSJJMSKNZVXAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8).
What are the key properties of 1-cyanocyclopropane-1-carboxylic acid?
1-cyanocyclopropane-1-carboxylic acid has a molecular weight of 111.10 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanocyclopropane-1-carboxylic acid is sourced from PubChem (CID 2733259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).