1-cyanocyclopropane-1-carboxylate

C5H4NO2- — CID 6950352

IUPAC1-cyanocyclopropane-1-carboxylate
SMILESN#CC1(C(=O)[O-])CC1
InChIInChI=1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8)/p-1
InChIKeyKSJJMSKNZVXAND-UHFFFAOYSA-M
MW110.09 g/mol
LogP-0.96
Rot. Bonds1

About 1-cyanocyclopropane-1-carboxylate

1-cyanocyclopropane-1-carboxylate (PubChem CID 6950352) has the molecular formula C5H4NO2- and a molecular weight of 110.09 g/mol. Its IUPAC name is 1-cyanocyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-cyanocyclopropane-1-carboxylate
PubChem CID6950352
Molecular FormulaC5H4NO2-
Molecular Weight110.09 g/mol
Exact Mass110.02
IUPAC Name1-cyanocyclopropane-1-carboxylate
SMILESN#CC1(C(=O)[O-])CC1
InChIInChI=1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8)/p-1
InChIKeyKSJJMSKNZVXAND-UHFFFAOYSA-M
XLogP-0.96
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.09
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyanocyclopropane-1-carboxylate?
The IUPAC name of 1-cyanocyclopropane-1-carboxylate (CID 6950352) is 1-cyanocyclopropane-1-carboxylate.
What is the SMILES notation for 1-cyanocyclopropane-1-carboxylate?
The canonical SMILES for 1-cyanocyclopropane-1-carboxylate is N#CC1(C(=O)[O-])CC1.
What is the InChIKey of 1-cyanocyclopropane-1-carboxylate?
The InChIKey is KSJJMSKNZVXAND-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8)/p-1.
What are the key properties of 1-cyanocyclopropane-1-carboxylate?
1-cyanocyclopropane-1-carboxylate has a molecular weight of 110.09 g/mol, XLogP of -0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanocyclopropane-1-carboxylate is sourced from PubChem (CID 6950352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).