1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate

C11H12N2O6 — CID 130219828

IUPAC1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)CC(C(=O)OCC#N)C(=O)OCC#N
InChIInChI=1S/C11H12N2O6/c1-2-17-9(14)7-8(10(15)18-5-3-12)11(16)19-6-4-13/h8H,2,5-7H2,1H3
InChIKeyCLXUVXSSORNBCE-UHFFFAOYSA-N
MW268.22 g/mol
LogP-0.31
Rot. Bonds7

About 1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate

1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate (PubChem CID 130219828) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is 1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate
PubChem CID130219828
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)CC(C(=O)OCC#N)C(=O)OCC#N
InChIInChI=1S/C11H12N2O6/c1-2-17-9(14)7-8(10(15)18-5-3-12)11(16)19-6-4-13/h8H,2,5-7H2,1H3
InChIKeyCLXUVXSSORNBCE-UHFFFAOYSA-N
XLogP-0.31
TPSA126.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(cyanomethyl) 2-(2-oxopropyl)propanedioate
CID 130219861
2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid
CID 130220032
diethyl 2-carbamoylbutanedioate
CID 88798137
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
bis(cyanomethyl) 2-prop-2-ynylpropanedioate
CID 130220026
cyanomethyl 2-propylpentanoate
CID 140799201
ethyl (3R)-4-cyano-3-methoxybutanoate
CID 90295827
bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate
CID 88549202
bis(cyanomethyl) 2-propan-2-ylpropanedioate
CID 130220065
cyanomethyl 2-cyanopropanoate
CID 162130339
ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate
CID 63223074

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate?
The IUPAC name of 1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate (CID 130219828) is 1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate is CCOC(=O)CC(C(=O)OCC#N)C(=O)OCC#N.
What is the InChIKey of 1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate?
The InChIKey is CLXUVXSSORNBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-2-17-9(14)7-8(10(15)18-5-3-12)11(16)19-6-4-13/h8H,2,5-7H2,1H3.
What are the key properties of 1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate?
1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate has a molecular weight of 268.22 g/mol, XLogP of -0.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 130219828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).