methyl (E)-5,5-dicyanopent-2-enoate

C8H8N2O2 — CID 134993883

IUPACmethyl (E)-5,5-dicyanopent-2-enoate
SMILESCOC(=O)/C=C/CC(C#N)C#N
InChIInChI=1S/C8H8N2O2/c1-12-8(11)4-2-3-7(5-9)6-10/h2,4,7H,3H2,1H3/b4-2+
InChIKeyHPQQHODOXRRCQS-DUXPYHPUSA-N
MW164.16 g/mol
LogP0.77
Rot. Bonds3

About methyl (E)-5,5-dicyanopent-2-enoate

methyl (E)-5,5-dicyanopent-2-enoate (PubChem CID 134993883) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is methyl (E)-5,5-dicyanopent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5,5-dicyanopent-2-enoate
PubChem CID134993883
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Namemethyl (E)-5,5-dicyanopent-2-enoate
SMILESCOC(=O)/C=C/CC(C#N)C#N
InChIInChI=1S/C8H8N2O2/c1-12-8(11)4-2-3-7(5-9)6-10/h2,4,7H,3H2,1H3/b4-2+
InChIKeyHPQQHODOXRRCQS-DUXPYHPUSA-N
XLogP0.77
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5,5-dicyanopent-2-enoate?
The IUPAC name of methyl (E)-5,5-dicyanopent-2-enoate (CID 134993883) is methyl (E)-5,5-dicyanopent-2-enoate.
What is the SMILES notation for methyl (E)-5,5-dicyanopent-2-enoate?
The canonical SMILES for methyl (E)-5,5-dicyanopent-2-enoate is COC(=O)/C=C/CC(C#N)C#N.
What is the InChIKey of methyl (E)-5,5-dicyanopent-2-enoate?
The InChIKey is HPQQHODOXRRCQS-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-12-8(11)4-2-3-7(5-9)6-10/h2,4,7H,3H2,1H3/b4-2+.
What are the key properties of methyl (E)-5,5-dicyanopent-2-enoate?
methyl (E)-5,5-dicyanopent-2-enoate has a molecular weight of 164.16 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5,5-dicyanopent-2-enoate is sourced from PubChem (CID 134993883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).