cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate

C11H13BrO2S — CID 70627909

IUPACcyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESC1CC1.COC(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C8H7BrO2S.C3H6/c1-11-8(10)5-3-6-2-4-7(9)12-6;1-2-3-1/h2-5H,1H3;1-3H2
InChIKeyZVZPUKVKPBOGIZ-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.87
Rot. Bonds2

About cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate

cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate (PubChem CID 70627909) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namecyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate
PubChem CID70627909
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Namecyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESC1CC1.COC(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C8H7BrO2S.C3H6/c1-11-8(10)5-3-6-2-4-7(9)12-6;1-2-3-1/h2-5H,1H3;1-3H2
InChIKeyZVZPUKVKPBOGIZ-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(5-methoxythiophen-2-yl)prop-2-enoate
CID 68847541
(Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
CID 97305758
methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate
CID 43407643
(3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 75364182
(2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712568
methyl 3-(5-ethylthiophen-2-yl)prop-2-enoate
CID 70628274
(E)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 43236333
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712524
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712539
methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate
CID 85167112
methyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate
CID 162911537
(E)-3-(5-bromothiophen-2-yl)-N-[2-(methoxymethyl)phenyl]prop-2-enamide
CID 55715150

Frequently Asked Questions

What is the IUPAC name of cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate?
The IUPAC name of cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate (CID 70627909) is cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate is C1CC1.COC(=O)C=Cc1ccc(Br)s1.
What is the InChIKey of cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate?
The InChIKey is ZVZPUKVKPBOGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2S.C3H6/c1-11-8(10)5-3-6-2-4-7(9)12-6;1-2-3-1/h2-5H,1H3;1-3H2.
What are the key properties of cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate?
cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate has a molecular weight of 289.19 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 70627909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).