methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate

C8H10N2O2 — CID 23260975

IUPACmethyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate
SMILESCOC(=O)/C(C#N)=C1/CCCN1
InChIInChI=1S/C8H10N2O2/c1-12-8(11)6(5-9)7-3-2-4-10-7/h10H,2-4H2,1H3/b7-6-
InChIKeyKPMZIUUOFQMWAC-SREVYHEPSA-N
MW166.18 g/mol
LogP0.32
Rot. Bonds1

About methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate

methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate (PubChem CID 23260975) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate
PubChem CID23260975
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Namemethyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate
SMILESCOC(=O)/C(C#N)=C1/CCCN1
InChIInChI=1S/C8H10N2O2/c1-12-8(11)6(5-9)7-3-2-4-10-7/h10H,2-4H2,1H3/b7-6-
InChIKeyKPMZIUUOFQMWAC-SREVYHEPSA-N
XLogP0.32
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate?
The IUPAC name of methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate (CID 23260975) is methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate.
What is the SMILES notation for methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate?
The canonical SMILES for methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate is COC(=O)/C(C#N)=C1/CCCN1.
What is the InChIKey of methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate?
The InChIKey is KPMZIUUOFQMWAC-SREVYHEPSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-12-8(11)6(5-9)7-3-2-4-10-7/h10H,2-4H2,1H3/b7-6-.
What are the key properties of methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate?
methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate has a molecular weight of 166.18 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate is sourced from PubChem (CID 23260975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).