sodium 1-cyanocyclopropane-1-carboxylate

C5H4NNaO2 — CID 166610172

IUPACsodium 1-cyanocyclopropane-1-carboxylate
SMILESN#CC1(C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C5H5NO2.Na/c6-3-5(1-2-5)4(7)8;/h1-2H2,(H,7,8);/q;+1/p-1
InChIKeyKULSYECHBVJFLZ-UHFFFAOYSA-M
MW133.08 g/mol
LogP-3.96
Rot. Bonds1

About sodium 1-cyanocyclopropane-1-carboxylate

sodium 1-cyanocyclopropane-1-carboxylate (PubChem CID 166610172) has the molecular formula C5H4NNaO2 and a molecular weight of 133.08 g/mol. Its IUPAC name is sodium 1-cyanocyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium 1-cyanocyclopropane-1-carboxylate
PubChem CID166610172
Molecular FormulaC5H4NNaO2
Molecular Weight133.08 g/mol
Exact Mass133.01
IUPAC Namesodium 1-cyanocyclopropane-1-carboxylate
SMILESN#CC1(C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C5H5NO2.Na/c6-3-5(1-2-5)4(7)8;/h1-2H2,(H,7,8);/q;+1/p-1
InChIKeyKULSYECHBVJFLZ-UHFFFAOYSA-M
XLogP-3.96
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.08
LogP ≤ 5-3.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 1-cyanocyclopropane-1-carboxylate?
The IUPAC name of sodium 1-cyanocyclopropane-1-carboxylate (CID 166610172) is sodium 1-cyanocyclopropane-1-carboxylate.
What is the SMILES notation for sodium 1-cyanocyclopropane-1-carboxylate?
The canonical SMILES for sodium 1-cyanocyclopropane-1-carboxylate is N#CC1(C(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium 1-cyanocyclopropane-1-carboxylate?
The InChIKey is KULSYECHBVJFLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5NO2.Na/c6-3-5(1-2-5)4(7)8;/h1-2H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 1-cyanocyclopropane-1-carboxylate?
sodium 1-cyanocyclopropane-1-carboxylate has a molecular weight of 133.08 g/mol, XLogP of -3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-cyanocyclopropane-1-carboxylate is sourced from PubChem (CID 166610172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).