2,3-dicyanopropyl 2-methylprop-2-enoate

C9H10N2O2 — CID 21437059

IUPAC2,3-dicyanopropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C#N)CC#N
InChIInChI=1S/C9H10N2O2/c1-7(2)9(12)13-6-8(5-11)3-4-10/h8H,1,3,6H2,2H3
InChIKeyLSXQSUCAWVEPIH-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.16
Rot. Bonds4

About 2,3-dicyanopropyl 2-methylprop-2-enoate

2,3-dicyanopropyl 2-methylprop-2-enoate (PubChem CID 21437059) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2,3-dicyanopropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,3-dicyanopropyl 2-methylprop-2-enoate
PubChem CID21437059
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name2,3-dicyanopropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C#N)CC#N
InChIInChI=1S/C9H10N2O2/c1-7(2)9(12)13-6-8(5-11)3-4-10/h8H,1,3,6H2,2H3
InChIKeyLSXQSUCAWVEPIH-UHFFFAOYSA-N
XLogP1.16
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.16
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 2,3-dicyanopropyl 2-methylprop-2-enoate?
The IUPAC name of 2,3-dicyanopropyl 2-methylprop-2-enoate (CID 21437059) is 2,3-dicyanopropyl 2-methylprop-2-enoate.
What is the SMILES notation for 2,3-dicyanopropyl 2-methylprop-2-enoate?
The canonical SMILES for 2,3-dicyanopropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C#N)CC#N.
What is the InChIKey of 2,3-dicyanopropyl 2-methylprop-2-enoate?
The InChIKey is LSXQSUCAWVEPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-7(2)9(12)13-6-8(5-11)3-4-10/h8H,1,3,6H2,2H3.
What are the key properties of 2,3-dicyanopropyl 2-methylprop-2-enoate?
2,3-dicyanopropyl 2-methylprop-2-enoate has a molecular weight of 178.19 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dicyanopropyl 2-methylprop-2-enoate is sourced from PubChem (CID 21437059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).