bis(cyanomethyl) 2-prop-2-ynylpropanedioate

C10H8N2O4 — CID 130220026

IUPACbis(cyanomethyl) 2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OCC#N)C(=O)OCC#N
InChIInChI=1S/C10H8N2O4/c1-2-3-8(9(13)15-6-4-11)10(14)16-7-5-12/h1,8H,3,6-7H2
InChIKeyFSZOSCDUFRKFLL-UHFFFAOYSA-N
MW220.18 g/mol
LogP-0.24
Rot. Bonds5

About bis(cyanomethyl) 2-prop-2-ynylpropanedioate

bis(cyanomethyl) 2-prop-2-ynylpropanedioate (PubChem CID 130220026) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is bis(cyanomethyl) 2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namebis(cyanomethyl) 2-prop-2-ynylpropanedioate
PubChem CID130220026
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Namebis(cyanomethyl) 2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OCC#N)C(=O)OCC#N
InChIInChI=1S/C10H8N2O4/c1-2-3-8(9(13)15-6-4-11)10(14)16-7-5-12/h1,8H,3,6-7H2
InChIKeyFSZOSCDUFRKFLL-UHFFFAOYSA-N
XLogP-0.24
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cyanomethyl) 2-prop-2-ynylpropanedioate?
The IUPAC name of bis(cyanomethyl) 2-prop-2-ynylpropanedioate (CID 130220026) is bis(cyanomethyl) 2-prop-2-ynylpropanedioate.
What is the SMILES notation for bis(cyanomethyl) 2-prop-2-ynylpropanedioate?
The canonical SMILES for bis(cyanomethyl) 2-prop-2-ynylpropanedioate is C#CCC(C(=O)OCC#N)C(=O)OCC#N.
What is the InChIKey of bis(cyanomethyl) 2-prop-2-ynylpropanedioate?
The InChIKey is FSZOSCDUFRKFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-2-3-8(9(13)15-6-4-11)10(14)16-7-5-12/h1,8H,3,6-7H2.
What are the key properties of bis(cyanomethyl) 2-prop-2-ynylpropanedioate?
bis(cyanomethyl) 2-prop-2-ynylpropanedioate has a molecular weight of 220.18 g/mol, XLogP of -0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyanomethyl) 2-prop-2-ynylpropanedioate is sourced from PubChem (CID 130220026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).