N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide

C8H10N2O3 — CID 131155881

IUPACN-(1-cyanoethyl)-5-oxooxolane-2-carboxamide
SMILESCC(C#N)NC(=O)C1CCC(=O)O1
InChIInChI=1S/C8H10N2O3/c1-5(4-9)10-8(12)6-2-3-7(11)13-6/h5-6H,2-3H2,1H3,(H,10,12)
InChIKeyXGNBRFQSDXMGCO-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.28
Rot. Bonds2

About N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide

N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide (PubChem CID 131155881) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-5-oxooxolane-2-carboxamide
PubChem CID131155881
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC NameN-(1-cyanoethyl)-5-oxooxolane-2-carboxamide
SMILESCC(C#N)NC(=O)C1CCC(=O)O1
InChIInChI=1S/C8H10N2O3/c1-5(4-9)10-8(12)6-2-3-7(11)13-6/h5-6H,2-3H2,1H3,(H,10,12)
InChIKeyXGNBRFQSDXMGCO-UHFFFAOYSA-N
XLogP-0.28
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide?
The IUPAC name of N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide (CID 131155881) is N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide.
What is the SMILES notation for N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide?
The canonical SMILES for N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide is CC(C#N)NC(=O)C1CCC(=O)O1.
What is the InChIKey of N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide?
The InChIKey is XGNBRFQSDXMGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-5(4-9)10-8(12)6-2-3-7(11)13-6/h5-6H,2-3H2,1H3,(H,10,12).
What are the key properties of N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide?
N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide has a molecular weight of 182.18 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide is sourced from PubChem (CID 131155881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).