dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate

C9H11NO4 — CID 10442683

IUPACdimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C\C#N)C(=O)OC
InChIInChI=1S/C9H11NO4/c1-13-8(11)7(9(12)14-2)5-3-4-6-10/h3-4,7H,5H2,1-2H3/b4-3-
InChIKeyJTOUTZYHMRLABB-ARJAWSKDSA-N
MW197.19 g/mol
LogP0.42
Rot. Bonds4

About dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate

dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate (PubChem CID 10442683) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate
PubChem CID10442683
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namedimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C\C#N)C(=O)OC
InChIInChI=1S/C9H11NO4/c1-13-8(11)7(9(12)14-2)5-3-4-6-10/h3-4,7H,5H2,1-2H3/b4-3-
InChIKeyJTOUTZYHMRLABB-ARJAWSKDSA-N
XLogP0.42
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate (CID 10442683) is dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate is COC(=O)C(C/C=C\C#N)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate?
The InChIKey is JTOUTZYHMRLABB-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H11NO4/c1-13-8(11)7(9(12)14-2)5-3-4-6-10/h3-4,7H,5H2,1-2H3/b4-3-.
What are the key properties of dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate?
dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate has a molecular weight of 197.19 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate is sourced from PubChem (CID 10442683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).