butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate

C12H12BrNO2S — CID 76860925

IUPACbutyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate
SMILESCCCCOC(=O)C(C#N)=Cc1csc(Br)c1
InChIInChI=1S/C12H12BrNO2S/c1-2-3-4-16-12(15)10(7-14)5-9-6-11(13)17-8-9/h5-6,8H,2-4H2,1H3
InChIKeyXRHOMDPDMGSCOD-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.76
Rot. Bonds5

About butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate

butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate (PubChem CID 76860925) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namebutyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate
PubChem CID76860925
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Namebutyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate
SMILESCCCCOC(=O)C(C#N)=Cc1csc(Br)c1
InChIInChI=1S/C12H12BrNO2S/c1-2-3-4-16-12(15)10(7-14)5-9-6-11(13)17-8-9/h5-6,8H,2-4H2,1H3
InChIKeyXRHOMDPDMGSCOD-UHFFFAOYSA-N
XLogP3.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate
CID 75848451
butyl 2-cyano-3-thiophen-2-ylprop-2-enoate
CID 76862668
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 9447247
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 39051246
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate
CID 678535
butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 46663317

Frequently Asked Questions

What is the IUPAC name of butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate?
The IUPAC name of butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate (CID 76860925) is butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate is CCCCOC(=O)C(C#N)=Cc1csc(Br)c1.
What is the InChIKey of butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate?
The InChIKey is XRHOMDPDMGSCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c1-2-3-4-16-12(15)10(7-14)5-9-6-11(13)17-8-9/h5-6,8H,2-4H2,1H3.
What are the key properties of butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate?
butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate has a molecular weight of 314.20 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 76860925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).