(E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile

C9H8BrNS — CID 82084837

IUPAC(E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile
SMILESCC/C=C(\C#N)c1ccc(Br)s1
InChIInChI=1S/C9H8BrNS/c1-2-3-7(6-11)8-4-5-9(10)12-8/h3-5H,2H2,1H3/b7-3+
InChIKeyFPKLTSGVYULWFH-XVNBXDOJSA-N
MW242.14 g/mol
LogP3.83
Rot. Bonds2

About (E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile

(E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile (PubChem CID 82084837) has the molecular formula C9H8BrNS and a molecular weight of 242.14 g/mol. Its IUPAC name is (E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile
PubChem CID82084837
Molecular FormulaC9H8BrNS
Molecular Weight242.14 g/mol
Exact Mass240.96
IUPAC Name(E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile
SMILESCC/C=C(\C#N)c1ccc(Br)s1
InChIInChI=1S/C9H8BrNS/c1-2-3-7(6-11)8-4-5-9(10)12-8/h3-5H,2H2,1H3/b7-3+
InChIKeyFPKLTSGVYULWFH-XVNBXDOJSA-N
XLogP3.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile?
The IUPAC name of (E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile (CID 82084837) is (E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile.
What is the SMILES notation for (E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile?
The canonical SMILES for (E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile is CC/C=C(\C#N)c1ccc(Br)s1.
What is the InChIKey of (E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile?
The InChIKey is FPKLTSGVYULWFH-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H8BrNS/c1-2-3-7(6-11)8-4-5-9(10)12-8/h3-5H,2H2,1H3/b7-3+.
What are the key properties of (E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile?
(E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile has a molecular weight of 242.14 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile is sourced from PubChem (CID 82084837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).