3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid

C8H4BrNO2S — CID 4596279

IUPAC3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C8H4BrNO2S/c9-7-2-1-6(13-7)3-5(4-10)8(11)12/h1-3H,(H,11,12)
InChIKeyUWCQSGXMOQXNFV-UHFFFAOYSA-N
MW258.10 g/mol
LogP2.50
Rot. Bonds2

About 3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid

3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid (PubChem CID 4596279) has the molecular formula C8H4BrNO2S and a molecular weight of 258.10 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
PubChem CID4596279
Molecular FormulaC8H4BrNO2S
Molecular Weight258.10 g/mol
Exact Mass256.91
IUPAC Name3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C8H4BrNO2S/c9-7-2-1-6(13-7)3-5(4-10)8(11)12/h1-3H,(H,11,12)
InChIKeyUWCQSGXMOQXNFV-UHFFFAOYSA-N
XLogP2.50
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid
CID 70342158
4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid
CID 2243011
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 18274571
(Z)-3-(5-bromothiophen-2-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 2688615
(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid
CID 102837950
(E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid
CID 43170000
(E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 175059217
(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102471258
3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide
CID 123556513
4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate
CID 2243006
3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 5025861

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid (CID 4596279) is 3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid is N#CC(=Cc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid?
The InChIKey is UWCQSGXMOQXNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO2S/c9-7-2-1-6(13-7)3-5(4-10)8(11)12/h1-3H,(H,11,12).
What are the key properties of 3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid?
3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid has a molecular weight of 258.10 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 4596279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).