dimethyl 2,8-dicyanonona-2,4,6-trienedioate

C13H12N2O4 — CID 71399502

IUPACdimethyl 2,8-dicyanonona-2,4,6-trienedioate
SMILESCOC(=O)C(C#N)=CC=CC=CC(C#N)C(=O)OC
InChIInChI=1S/C13H12N2O4/c1-18-12(16)10(8-14)6-4-3-5-7-11(9-15)13(17)19-2/h3-7,10H,1-2H3
InChIKeyRCAIGOPGHQOKNG-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.03
Rot. Bonds5

About dimethyl 2,8-dicyanonona-2,4,6-trienedioate

dimethyl 2,8-dicyanonona-2,4,6-trienedioate (PubChem CID 71399502) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is dimethyl 2,8-dicyanonona-2,4,6-trienedioate.

Molecular Properties

Compound Namedimethyl 2,8-dicyanonona-2,4,6-trienedioate
PubChem CID71399502
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Namedimethyl 2,8-dicyanonona-2,4,6-trienedioate
SMILESCOC(=O)C(C#N)=CC=CC=CC(C#N)C(=O)OC
InChIInChI=1S/C13H12N2O4/c1-18-12(16)10(8-14)6-4-3-5-7-11(9-15)13(17)19-2/h3-7,10H,1-2H3
InChIKeyRCAIGOPGHQOKNG-UHFFFAOYSA-N
XLogP1.03
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,8-dicyanonona-2,4,6-trienedioate?
The IUPAC name of dimethyl 2,8-dicyanonona-2,4,6-trienedioate (CID 71399502) is dimethyl 2,8-dicyanonona-2,4,6-trienedioate.
What is the SMILES notation for dimethyl 2,8-dicyanonona-2,4,6-trienedioate?
The canonical SMILES for dimethyl 2,8-dicyanonona-2,4,6-trienedioate is COC(=O)C(C#N)=CC=CC=CC(C#N)C(=O)OC.
What is the InChIKey of dimethyl 2,8-dicyanonona-2,4,6-trienedioate?
The InChIKey is RCAIGOPGHQOKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-18-12(16)10(8-14)6-4-3-5-7-11(9-15)13(17)19-2/h3-7,10H,1-2H3.
What are the key properties of dimethyl 2,8-dicyanonona-2,4,6-trienedioate?
dimethyl 2,8-dicyanonona-2,4,6-trienedioate has a molecular weight of 260.25 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,8-dicyanonona-2,4,6-trienedioate is sourced from PubChem (CID 71399502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).