3-Bromopropyl 2-cyanoacetate
PubChem CID
45116954
Structure
Molecular Formula
Synonyms
- 118163-58-9
- Acetic acid,cyano-,3-bromopropyl ester(9ci)
Molecular Weight
206.04 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2010-04-23
- Modify:2025-01-18
Chemical Structure Depiction
3-bromopropyl 2-cyanoacetate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C6H8BrNO2/c7-3-1-5-10-6(9)2-4-8/h1-3,5H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
PBAZUMVEVOWUDY-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C(COC(=O)CC#N)CBr
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C6H8BrNO2
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
206.04 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
1.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
204.97384 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
204.97384 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
50.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
149
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Similar Compounds (2D)
Similar Conformers (3D)
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