(E)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile

C13H7Br2NO — CID 7275681

IUPAC(E)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1cc(Br)c(Br)o1)c1ccccc1
InChIInChI=1S/C13H7Br2NO/c14-12-7-11(17-13(12)15)6-10(8-16)9-4-2-1-3-5-9/h1-7H/b10-6-
InChIKeyMBAQYNDMPKNVCZ-POHAHGRESA-N
MW353.01 g/mol
LogP4.87
Rot. Bonds2

About (E)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile

(E)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile (PubChem CID 7275681) has the molecular formula C13H7Br2NO and a molecular weight of 353.01 g/mol. Its IUPAC name is (E)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile
PubChem CID7275681
Molecular FormulaC13H7Br2NO
Molecular Weight353.01 g/mol
Exact Mass350.89
IUPAC Name(E)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1cc(Br)c(Br)o1)c1ccccc1
InChIInChI=1S/C13H7Br2NO/c14-12-7-11(17-13(12)15)6-10(8-16)9-4-2-1-3-5-9/h1-7H/b10-6-
InChIKeyMBAQYNDMPKNVCZ-POHAHGRESA-N
XLogP4.87
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.01
LogP ≤ 54.87
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)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile (CID 7275681) is (E)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile is N#C/C(=C/c1cc(Br)c(Br)o1)c1ccccc1.
What is the InChIKey of (E)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile?
The InChIKey is MBAQYNDMPKNVCZ-POHAHGRESA-N. The full InChI is InChI=1S/C13H7Br2NO/c14-12-7-11(17-13(12)15)6-10(8-16)9-4-2-1-3-5-9/h1-7H/b10-6-.
What are the key properties of (E)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile?
(E)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile has a molecular weight of 353.01 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dibromofuran-2-yl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 7275681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).