cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid

C10H11NO4 — CID 68938411

IUPACcis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCCOC(=O)C(C#N)=C[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C10H11NO4/c1-2-15-10(14)7(5-11)3-6-4-8(6)9(12)13/h3,6,8H,2,4H2,1H3,(H,12,13)/t6-,8-/m1/s1
InChIKeyTVBADAKWJUSEIH-HTRCEHHLSA-N
MW209.20 g/mol
LogP0.72
Rot. Bonds4

About cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 68938411) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID68938411
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namecis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCCOC(=O)C(C#N)=C[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C10H11NO4/c1-2-15-10(14)7(5-11)3-6-4-8(6)9(12)13/h3,6,8H,2,4H2,1H3,(H,12,13)/t6-,8-/m1/s1
InChIKeyTVBADAKWJUSEIH-HTRCEHHLSA-N
XLogP0.72
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.72
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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Related Compounds

CID 57117603
CID 57117603
CID 59263569
CID 59263569
CID 60004924
CID 60004924
CID 68682499
CID 68682499
CID 68684609
CID 68684609
CID 68684611
CID 68684611
CID 68684614
CID 68684614
CID 68933824
CID 68933824
CID 68933825
CID 68933825
CID 68933827
CID 68933827
CID 68933828
CID 68933828
CID 68935196
CID 68935196

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid (CID 68938411) is cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid is CCOC(=O)C(C#N)=C[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is TVBADAKWJUSEIH-HTRCEHHLSA-N. The full InChI is InChI=1S/C10H11NO4/c1-2-15-10(14)7(5-11)3-6-4-8(6)9(12)13/h3,6,8H,2,4H2,1H3,(H,12,13)/t6-,8-/m1/s1.
What are the key properties of cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 209.20 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 68938411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).