2-cyanoethyl 3-bromo-2-oxopropanoate

C6H6BrNO3 — CID 86090895

IUPAC2-cyanoethyl 3-bromo-2-oxopropanoate
SMILESN#CCCOC(=O)C(=O)CBr
InChIInChI=1S/C6H6BrNO3/c7-4-5(9)6(10)11-3-1-2-8/h1,3-4H2
InChIKeyISJNZUBLOAVXSH-UHFFFAOYSA-N
MW220.02 g/mol
LogP0.41
Rot. Bonds4

About 2-cyanoethyl 3-bromo-2-oxopropanoate

2-cyanoethyl 3-bromo-2-oxopropanoate (PubChem CID 86090895) has the molecular formula C6H6BrNO3 and a molecular weight of 220.02 g/mol. Its IUPAC name is 2-cyanoethyl 3-bromo-2-oxopropanoate.

Molecular Properties

Compound Name2-cyanoethyl 3-bromo-2-oxopropanoate
PubChem CID86090895
Molecular FormulaC6H6BrNO3
Molecular Weight220.02 g/mol
Exact Mass218.95
IUPAC Name2-cyanoethyl 3-bromo-2-oxopropanoate
SMILESN#CCCOC(=O)C(=O)CBr
InChIInChI=1S/C6H6BrNO3/c7-4-5(9)6(10)11-3-1-2-8/h1,3-4H2
InChIKeyISJNZUBLOAVXSH-UHFFFAOYSA-N
XLogP0.41
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.02
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 3-bromo-2-oxopropanoate?
The IUPAC name of 2-cyanoethyl 3-bromo-2-oxopropanoate (CID 86090895) is 2-cyanoethyl 3-bromo-2-oxopropanoate.
What is the SMILES notation for 2-cyanoethyl 3-bromo-2-oxopropanoate?
The canonical SMILES for 2-cyanoethyl 3-bromo-2-oxopropanoate is N#CCCOC(=O)C(=O)CBr.
What is the InChIKey of 2-cyanoethyl 3-bromo-2-oxopropanoate?
The InChIKey is ISJNZUBLOAVXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3/c7-4-5(9)6(10)11-3-1-2-8/h1,3-4H2.
What are the key properties of 2-cyanoethyl 3-bromo-2-oxopropanoate?
2-cyanoethyl 3-bromo-2-oxopropanoate has a molecular weight of 220.02 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 3-bromo-2-oxopropanoate is sourced from PubChem (CID 86090895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).