(Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile

C9H8BrNO2 — CID 13230261

IUPAC(Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile
SMILESCCO/C(=C\C#N)c1ccc(Br)o1
InChIInChI=1S/C9H8BrNO2/c1-2-12-7(5-6-11)8-3-4-9(10)13-8/h3-5H,2H2,1H3/b7-5-
InChIKeyGRBZMSZVPXISPF-ALCCZGGFSA-N
MW242.07 g/mol
LogP2.94
Rot. Bonds3

About (Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile

(Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile (PubChem CID 13230261) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is (Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile
PubChem CID13230261
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name(Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile
SMILESCCO/C(=C\C#N)c1ccc(Br)o1
InChIInChI=1S/C9H8BrNO2/c1-2-12-7(5-6-11)8-3-4-9(10)13-8/h3-5H,2H2,1H3/b7-5-
InChIKeyGRBZMSZVPXISPF-ALCCZGGFSA-N
XLogP2.94
TPSA46.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile?
The IUPAC name of (Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile (CID 13230261) is (Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile?
The canonical SMILES for (Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile is CCO/C(=C\C#N)c1ccc(Br)o1.
What is the InChIKey of (Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile?
The InChIKey is GRBZMSZVPXISPF-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-2-12-7(5-6-11)8-3-4-9(10)13-8/h3-5H,2H2,1H3/b7-5-.
What are the key properties of (Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile?
(Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile has a molecular weight of 242.07 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile is sourced from PubChem (CID 13230261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).