ethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate

C10H8BrNO2S — CID 678536

IUPACethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc(Br)cs1
InChIInChI=1S/C10H8BrNO2S/c1-2-14-10(13)7(5-12)3-9-4-8(11)6-15-9/h3-4,6H,2H2,1H3/b7-3+
InChIKeyBWZKDBXRVLFPAW-XVNBXDOJSA-N
MW286.15 g/mol
LogP2.98
Rot. Bonds3

About ethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate

ethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate (PubChem CID 678536) has the molecular formula C10H8BrNO2S and a molecular weight of 286.15 g/mol. Its IUPAC name is ethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate
PubChem CID678536
Molecular FormulaC10H8BrNO2S
Molecular Weight286.15 g/mol
Exact Mass284.95
IUPAC Nameethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc(Br)cs1
InChIInChI=1S/C10H8BrNO2S/c1-2-14-10(13)7(5-12)3-9-4-8(11)6-15-9/h3-4,6H,2H2,1H3/b7-3+
InChIKeyBWZKDBXRVLFPAW-XVNBXDOJSA-N
XLogP2.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate (CID 678536) is ethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1cc(Br)cs1.
What is the InChIKey of ethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate?
The InChIKey is BWZKDBXRVLFPAW-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H8BrNO2S/c1-2-14-10(13)7(5-12)3-9-4-8(11)6-15-9/h3-4,6H,2H2,1H3/b7-3+.
What are the key properties of ethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate?
ethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate has a molecular weight of 286.15 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 678536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).