dicyano 2-prop-2-enylbenzene-1,3-dicarboxylate

C13H8N2O4 — CID 21400003

IUPACdicyano 2-prop-2-enylbenzene-1,3-dicarboxylate
SMILESC=CCc1c(C(=O)OC#N)cccc1C(=O)OC#N
InChIInChI=1S/C13H8N2O4/c1-2-4-9-10(12(16)18-7-14)5-3-6-11(9)13(17)19-8-15/h2-3,5-6H,1,4H2
InChIKeyXONLFTMFYIPEIX-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.69
Rot. Bonds4

About dicyano 2-prop-2-enylbenzene-1,3-dicarboxylate

dicyano 2-prop-2-enylbenzene-1,3-dicarboxylate (PubChem CID 21400003) has the molecular formula C13H8N2O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is dicyano 2-prop-2-enylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedicyano 2-prop-2-enylbenzene-1,3-dicarboxylate
PubChem CID21400003
Molecular FormulaC13H8N2O4
Molecular Weight256.22 g/mol
Exact Mass256.05
IUPAC Namedicyano 2-prop-2-enylbenzene-1,3-dicarboxylate
SMILESC=CCc1c(C(=O)OC#N)cccc1C(=O)OC#N
InChIInChI=1S/C13H8N2O4/c1-2-4-9-10(12(16)18-7-14)5-3-6-11(9)13(17)19-8-15/h2-3,5-6H,1,4H2
InChIKeyXONLFTMFYIPEIX-UHFFFAOYSA-N
XLogP1.69
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyano 2-prop-2-enylbenzene-1,3-dicarboxylate?
The IUPAC name of dicyano 2-prop-2-enylbenzene-1,3-dicarboxylate (CID 21400003) is dicyano 2-prop-2-enylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dicyano 2-prop-2-enylbenzene-1,3-dicarboxylate?
The canonical SMILES for dicyano 2-prop-2-enylbenzene-1,3-dicarboxylate is C=CCc1c(C(=O)OC#N)cccc1C(=O)OC#N.
What is the InChIKey of dicyano 2-prop-2-enylbenzene-1,3-dicarboxylate?
The InChIKey is XONLFTMFYIPEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4/c1-2-4-9-10(12(16)18-7-14)5-3-6-11(9)13(17)19-8-15/h2-3,5-6H,1,4H2.
What are the key properties of dicyano 2-prop-2-enylbenzene-1,3-dicarboxylate?
dicyano 2-prop-2-enylbenzene-1,3-dicarboxylate has a molecular weight of 256.22 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicyano 2-prop-2-enylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 21400003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).