cyano 2-bromoacetate

C3H2BrNO2 — CID 129281061

IUPACcyano 2-bromoacetate
SMILESN#COC(=O)CBr
InChIInChI=1S/C3H2BrNO2/c4-1-3(6)7-2-5/h1H2
InChIKeyROUGAULCAFMCTB-UHFFFAOYSA-N
MW163.96 g/mol
LogP0.41
Rot. Bonds1

About cyano 2-bromoacetate

cyano 2-bromoacetate (PubChem CID 129281061) has the molecular formula C3H2BrNO2 and a molecular weight of 163.96 g/mol. Its IUPAC name is cyano 2-bromoacetate.

Molecular Properties

Compound Namecyano 2-bromoacetate
PubChem CID129281061
Molecular FormulaC3H2BrNO2
Molecular Weight163.96 g/mol
Exact Mass162.93
IUPAC Namecyano 2-bromoacetate
SMILESN#COC(=O)CBr
InChIInChI=1S/C3H2BrNO2/c4-1-3(6)7-2-5/h1H2
InChIKeyROUGAULCAFMCTB-UHFFFAOYSA-N
XLogP0.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.96
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

8-cyanato-8-oxooctanoic acid
CID 174645790
cyano octanoate
CID 88829134
cyano hydroxy carbonate
CID 87497804
[(2-cyanato-2-oxoethyl)amino]-trimethylphosphanium
CID 129214442
2-(2-bromoacetyl)oxypropan-2-yl 2-bromoacetate
CID 87991536
azane;cyano dibromoboranylformate
CID 87284124
methyl 2-bromoacetate
CID 10487067
potassium cyano carbonate
CID 23721505
acetonitrile;2-bromoacetyl bromide
CID 87256669
dicyano (E)-2,3-diethylbut-2-enedioate
CID 74764625
cyano 2-methylbut-2-enoate
CID 154195789
cyano 2,2-dimethylpropanoate
CID 141255582

Frequently Asked Questions

What is the IUPAC name of cyano 2-bromoacetate?
The IUPAC name of cyano 2-bromoacetate (CID 129281061) is cyano 2-bromoacetate.
What is the SMILES notation for cyano 2-bromoacetate?
The canonical SMILES for cyano 2-bromoacetate is N#COC(=O)CBr.
What is the InChIKey of cyano 2-bromoacetate?
The InChIKey is ROUGAULCAFMCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrNO2/c4-1-3(6)7-2-5/h1H2.
What are the key properties of cyano 2-bromoacetate?
cyano 2-bromoacetate has a molecular weight of 163.96 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 2-bromoacetate is sourced from PubChem (CID 129281061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).