1-cyanoethyl 2-cyanoprop-2-enoate

C7H6N2O2 — CID 102265022

IUPAC1-cyanoethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)C#N
InChIInChI=1S/C7H6N2O2/c1-5(3-8)7(10)11-6(2)4-9/h6H,1H2,2H3
InChIKeyAFCKKXWSVHJWIZ-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.52
Rot. Bonds2

About 1-cyanoethyl 2-cyanoprop-2-enoate

1-cyanoethyl 2-cyanoprop-2-enoate (PubChem CID 102265022) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 1-cyanoethyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-cyanoethyl 2-cyanoprop-2-enoate
PubChem CID102265022
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name1-cyanoethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)C#N
InChIInChI=1S/C7H6N2O2/c1-5(3-8)7(10)11-6(2)4-9/h6H,1H2,2H3
InChIKeyAFCKKXWSVHJWIZ-UHFFFAOYSA-N
XLogP0.52
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.52
H-Bond Donors ≤ 50
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 1-cyanoethyl 2-cyanoprop-2-enoate?
The IUPAC name of 1-cyanoethyl 2-cyanoprop-2-enoate (CID 102265022) is 1-cyanoethyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1-cyanoethyl 2-cyanoprop-2-enoate?
The canonical SMILES for 1-cyanoethyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(C)C#N.
What is the InChIKey of 1-cyanoethyl 2-cyanoprop-2-enoate?
The InChIKey is AFCKKXWSVHJWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c1-5(3-8)7(10)11-6(2)4-9/h6H,1H2,2H3.
What are the key properties of 1-cyanoethyl 2-cyanoprop-2-enoate?
1-cyanoethyl 2-cyanoprop-2-enoate has a molecular weight of 150.14 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 102265022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).