bis(1-cyanoethyl) carbonate

C7H8N2O3 — CID 87183612

IUPACbis(1-cyanoethyl) carbonate
SMILESCC(C#N)OC(=O)OC(C)C#N
InChIInChI=1S/C7H8N2O3/c1-5(3-8)11-7(10)12-6(2)4-9/h5-6H,1-2H3
InChIKeyQFHHIHSOUQNAGB-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.96
Rot. Bonds2

About bis(1-cyanoethyl) carbonate

bis(1-cyanoethyl) carbonate (PubChem CID 87183612) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is bis(1-cyanoethyl) carbonate.

Molecular Properties

Compound Namebis(1-cyanoethyl) carbonate
PubChem CID87183612
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Namebis(1-cyanoethyl) carbonate
SMILESCC(C#N)OC(=O)OC(C)C#N
InChIInChI=1S/C7H8N2O3/c1-5(3-8)11-7(10)12-6(2)4-9/h5-6H,1-2H3
InChIKeyQFHHIHSOUQNAGB-UHFFFAOYSA-N
XLogP0.96
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis(1-cyanoethyl) carbonate?
The IUPAC name of bis(1-cyanoethyl) carbonate (CID 87183612) is bis(1-cyanoethyl) carbonate.
What is the SMILES notation for bis(1-cyanoethyl) carbonate?
The canonical SMILES for bis(1-cyanoethyl) carbonate is CC(C#N)OC(=O)OC(C)C#N.
What is the InChIKey of bis(1-cyanoethyl) carbonate?
The InChIKey is QFHHIHSOUQNAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-5(3-8)11-7(10)12-6(2)4-9/h5-6H,1-2H3.
What are the key properties of bis(1-cyanoethyl) carbonate?
bis(1-cyanoethyl) carbonate has a molecular weight of 168.15 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyanoethyl) carbonate is sourced from PubChem (CID 87183612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).