propyl 2-bromoprop-2-enoate

C6H9BrO2 — CID 71576373

IUPACpropyl 2-bromoprop-2-enoate
SMILESC=C(Br)C(=O)OCCC
InChIInChI=1S/C6H9BrO2/c1-3-4-9-6(8)5(2)7/h2-4H2,1H3
InChIKeyQOVONPCOHUHHGZ-UHFFFAOYSA-N
MW193.04 g/mol
LogP1.85
Rot. Bonds3

About propyl 2-bromoprop-2-enoate

propyl 2-bromoprop-2-enoate (PubChem CID 71576373) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is propyl 2-bromoprop-2-enoate.

Molecular Properties

Compound Namepropyl 2-bromoprop-2-enoate
PubChem CID71576373
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Namepropyl 2-bromoprop-2-enoate
SMILESC=C(Br)C(=O)OCCC
InChIInChI=1S/C6H9BrO2/c1-3-4-9-6(8)5(2)7/h2-4H2,1H3
InChIKeyQOVONPCOHUHHGZ-UHFFFAOYSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-bromoethenoxy)propane
CID 59930688
azane;propyl 2-methylprop-2-enoate
CID 172812841
propyl 2-silylprop-2-enoate
CID 173152802
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
propyl 2-(sulfanylmethyl)prop-2-enoate
CID 87734128
propane;propyl 2-methylprop-2-enoate;yttrium
CID 158346337
1-O-ethyl 2-O-propyl oxalate
CID 6420312
1-(1-fluoroethenoxy)propane
CID 22996827
propyl 4-hydroxy-2-methylidenepentanoate
CID 88746999
propyl 2-octoxyprop-2-enoate
CID 139651501
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
N-ethyl-N-methylethanamine;propyl 2-methylprop-2-enoate
CID 172705109

Frequently Asked Questions

What is the IUPAC name of propyl 2-bromoprop-2-enoate?
The IUPAC name of propyl 2-bromoprop-2-enoate (CID 71576373) is propyl 2-bromoprop-2-enoate.
What is the SMILES notation for propyl 2-bromoprop-2-enoate?
The canonical SMILES for propyl 2-bromoprop-2-enoate is C=C(Br)C(=O)OCCC.
What is the InChIKey of propyl 2-bromoprop-2-enoate?
The InChIKey is QOVONPCOHUHHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-3-4-9-6(8)5(2)7/h2-4H2,1H3.
What are the key properties of propyl 2-bromoprop-2-enoate?
propyl 2-bromoprop-2-enoate has a molecular weight of 193.04 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-bromoprop-2-enoate is sourced from PubChem (CID 71576373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).